(3S,5R)-1-(1H-pyrazole-3-carbonyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 564969
• Molecular Formular: C17H19N5O4
• Molecular Mass: 357.36386
• Monoisotopic Mass: 357.14370411
• SMILES: N1(C(=O)c2n[nH]cc2)C[C@@H](C(=O)O)C[C@@H](C(=O)NCc2ccncc2)C1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN(C1)C(=O)c1cc[nH]n1)C(=O)O)NCc1ccncc1
• InChI: InChI=1S/C17H19N5O4/c23-15(19-8-11-1-4-18-5-2-11)12-7-13(17(25)26)10-22(9-12)16(24)14-3-6-20-21-14/h1-6,12-13H,7-10H2,(H,19,23)(H,20,21)(H,25,26)/t12-,13+/m1/s1
• InChIKey: RYJBEVPBMXWHLZ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6651397
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0782022
• LogD (pH = 7.4): -3.639181
• Log P: -1.522098
• Molar Refractivity: 91.7336 cm^3
• Polarizability: 34.52098 Å^3
• Polar Surface Area: 128.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -2.77
• LOG S: 0.45
• Polar Surface Area: 128.28 Å^2
• Rotatable Bonds: 5