(3S,5R)-5-[(pyridin-2-ylmethyl)carbamoyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid

• ChemBase ID: 565200
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: [C@@H]1(C(=O)NCc2ncccc2)C[C@H](C(=O)O)CN(C1)Cc1cnccc1
• Canonical SMILES: O=C([C@H]1CN(Cc2cccnc2)C[C@H](C1)C(=O)O)NCc1ccccn1
• InChI: InChI=1S/C19H22N4O3/c24-18(22-10-17-5-1-2-7-21-17)15-8-16(19(25)26)13-23(12-15)11-14-4-3-6-20-9-14/h1-7,9,15-16H,8,10-13H2,(H,22,24)(H,25,26)/t15-,16+/m1/s1
• InChIKey: MOZOJSQDUNVXGJ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.181803
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4351177
• LogD (pH = 7.4): -2.434318
• Log P: -2.4251053
• Molar Refractivity: 95.41 cm^3
• Polarizability: 37.226444 Å^3
• Polar Surface Area: 95.42 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: -0.73
• LOG S: -1.17
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 6