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3-[(3R,4S)-4-(dimethylamino)-1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]propanoic acid
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ChemBase ID:
398947
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Molecular Formular:
C15H26N4O2
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Molecular Mass:
294.39254
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Monoisotopic Mass:
294.20557609
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SMILES and InChIs
SMILES:
n1c([nH]cc1C)CN1C[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)Cc1[nH]cc(n1)C
InChI:
InChI=1S/C15H26N4O2/c1-11-8-16-14(17-11)10-19-7-6-13(18(2)3)12(9-19)4-5-15(20)21/h8,12-13H,4-7,9-10H2,1-3H3,(H,16,17)(H,20,21)/t12-,13+/m1/s1
InChIKey:
QCPKEZFRABNKLW-OLZOCXBDSA-N
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Cite this record
CBID:398947 http://www.chembase.cn/molecule-398947.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-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]propanoic acid
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IUPAC Traditional name
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3-[(3R,4S)-4-(dimethylamino)-1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]propanoic acid
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Synonyms
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3-{(3R*,4S*)-4-(dimethylamino)-1-[(4-methyl-1H-imidazol-2-yl)methyl]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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4.175698
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-3.4337864
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LogD (pH = 7.4)
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-2.68342
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Log P
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-2.6637006
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Molar Refractivity
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82.2089 cm3
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Polarizability
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32.005447 Å3
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Polar Surface Area
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72.46 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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2
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Log P
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0.46
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LOG S
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-3.81
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Polar Surface Area
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72.46 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