(3S,5R)-1-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 472292
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: [C@@H]1(C(=O)N2CCCC2)C[C@H](C(=O)O)CN(C1)Cc1cnccc1
• Canonical SMILES: OC(=O)[C@@H]1CN(Cc2cccnc2)C[C@@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H23N3O3/c21-16(20-6-1-2-7-20)14-8-15(17(22)23)12-19(11-14)10-13-4-3-5-18-9-13/h3-5,9,14-15H,1-2,6-8,10-12H2,(H,22,23)/t14-,15+/m1/s1
• InChIKey: GQUWTRHBITWNRV-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-(3-pyridinylmethyl)-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4718325
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3806112
• LogD (pH = 7.4): -2.3906233
• Log P: -2.3786361
• Molar Refractivity: 85.9142 cm^3
• Polarizability: 33.33512 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.18
• LOG S: -1.68
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4