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3-[(3R,4S)-4-(dimethylamino)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-3-yl]propanoic acid
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ChemBase ID:
320354
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Molecular Formular:
C19H27F3N4O2
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Molecular Mass:
400.4384896
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Monoisotopic Mass:
400.20861078
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SMILES and InChIs
SMILES:
c1(nc(C(F)(F)F)c2c(n1)CCCC2)N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
Canonical SMILES:
OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)c1nc2CCCCc2c(n1)C(F)(F)F
InChI:
InChI=1S/C19H27F3N4O2/c1-25(2)15-9-10-26(11-12(15)7-8-16(27)28)18-23-14-6-4-3-5-13(14)17(24-18)19(20,21)22/h12,15H,3-11H2,1-2H3,(H,27,28)/t12-,15+/m1/s1
InChIKey:
GYXHJYKANBICQU-DOMZBBRYSA-N
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Cite this record
CBID:320354 http://www.chembase.cn/molecule-320354.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[(3R,4S)-4-(dimethylamino)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-3-yl]propanoic acid
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IUPAC Traditional name
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3-[(3R,4S)-4-(dimethylamino)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-3-yl]propanoic acid
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Synonyms
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3-{(3R*,4S*)-4-(dimethylamino)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-3-yl}propanoic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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3.750223
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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0.7640078
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LogD (pH = 7.4)
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0.76976025
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Log P
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0.7701404
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Molar Refractivity
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100.4919 cm3
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Polarizability
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37.053024 Å3
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Polar Surface Area
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69.56 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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3.85
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LOG S
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-7.48
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Polar Surface Area
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69.56 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent