(3S,5R)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 783677
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c1(n(ccn1)C)CN1C[C@@H](C(=O)O)C[C@@H](C(=O)NCc2ccncc2)C1
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)C(=O)O)Cc1nccn1C)NCc1ccncc1
• InChI: InChI=1S/C18H23N5O3/c1-22-7-6-20-16(22)12-23-10-14(8-15(11-23)18(25)26)17(24)21-9-13-2-4-19-5-3-13/h2-7,14-15H,8-12H2,1H3,(H,21,24)(H,25,26)/t14-,15+/m1/s1
• InChIKey: HRYVZMGDOQWQCQ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-[(1-methylimidazol-2-yl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-{[(4-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.030789
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.989579
• LogD (pH = 7.4): -3.0300179
• Log P: -2.9223082
• Molar Refractivity: 95.2676 cm^3
• Polarizability: 36.7258 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.65
• LOG S: -1.26
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 6