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1-(4-aminopyrimidin-2-yl)-3-(2-phenylethyl)piperidine-3-carboxylic acid
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ChemBase ID:
320112
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Molecular Formular:
C18H22N4O2
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Molecular Mass:
326.39288
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Monoisotopic Mass:
326.17427596
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SMILES and InChIs
SMILES:
c1(nc(ccn1)N)N1CC(C(=O)O)(CCc2ccccc2)CCC1
Canonical SMILES:
Nc1ccnc(n1)N1CCCC(C1)(CCc1ccccc1)C(=O)O
InChI:
InChI=1S/C18H22N4O2/c19-15-8-11-20-17(21-15)22-12-4-9-18(13-22,16(23)24)10-7-14-5-2-1-3-6-14/h1-3,5-6,8,11H,4,7,9-10,12-13H2,(H,23,24)(H2,19,20,21)
InChIKey:
XGHVNXGQYXCNHW-UHFFFAOYSA-N
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Cite this record
CBID:320112 http://www.chembase.cn/molecule-320112.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(4-aminopyrimidin-2-yl)-3-(2-phenylethyl)piperidine-3-carboxylic acid
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IUPAC Traditional name
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1-(4-aminopyrimidin-2-yl)-3-(2-phenylethyl)piperidine-3-carboxylic acid
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Synonyms
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1-(4-aminopyrimidin-2-yl)-3-(2-phenylethyl)piperidine-3-carboxylic 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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4.1242323
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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1.7287964
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LogD (pH = 7.4)
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1.2986989
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Log P
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1.7020799
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Molar Refractivity
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94.1367 cm3
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Polarizability
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34.928207 Å3
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Polar Surface Area
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92.34 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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3.8
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LOG S
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-4.43
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Polar Surface Area
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92.34 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent