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(3S,5R)-5-[(pyridin-3-ylmethyl)carbamoyl]-1-(pyrimidin-2-yl)piperidine-3-carboxylic acid
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ChemBase ID:
370579
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Molecular Formular:
C17H19N5O3
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Molecular Mass:
341.36446
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Monoisotopic Mass:
341.14878949
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SMILES and InChIs
SMILES:
N1(c2ncccn2)C[C@@H](C(=O)O)C[C@@H](C(=O)NCc2cnccc2)C1
Canonical SMILES:
O=C([C@@H]1C[C@@H](CN(C1)c1ncccn1)C(=O)O)NCc1cccnc1
InChI:
InChI=1S/C17H19N5O3/c23-15(21-9-12-3-1-4-18-8-12)13-7-14(16(24)25)11-22(10-13)17-19-5-2-6-20-17/h1-6,8,13-14H,7,9-11H2,(H,21,23)(H,24,25)/t13-,14+/m1/s1
InChIKey:
ISZHYGJFDRVRES-KGLIPLIRSA-N
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Cite this record
CBID:370579 http://www.chembase.cn/molecule-370579.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,5R)-5-[(pyridin-3-ylmethyl)carbamoyl]-1-(pyrimidin-2-yl)piperidine-3-carboxylic acid
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IUPAC Traditional name
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(3S,5R)-5-[(pyridin-3-ylmethyl)carbamoyl]-1-(pyrimidin-2-yl)piperidine-3-carboxylic acid
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Synonyms
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(3S*,5R*)-5-{[(3-pyridinylmethyl)amino]carbonyl}-1-(2-pyrimidinyl)-3-piperidinecarboxylic 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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3.849688
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H Acceptors
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7
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H Donor
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2
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LogD (pH = 5.5)
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-1.2798375
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LogD (pH = 7.4)
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-2.8284056
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Log P
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-0.7071071
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Molar Refractivity
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90.5853 cm3
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Polarizability
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34.15714 Å3
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Polar Surface Area
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108.31 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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6
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H Donor
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2
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Log P
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-0.03
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LOG S
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-1.67
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Polar Surface Area
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108.31 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