(3S,5R)-1-(pyridin-4-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 836242
• 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)Cc1ccncc1
• Canonical SMILES: OC(=O)[C@@H]1CN(Cc2ccncc2)C[C@@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H23N3O3/c21-16(20-7-1-2-8-20)14-9-15(17(22)23)12-19(11-14)10-13-3-5-18-6-4-13/h3-6,14-15H,1-2,7-12H2,(H,22,23)/t14-,15+/m1/s1
• InChIKey: IPBIOHUDLXHKMN-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-(pyridin-4-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-(pyridin-4-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-(4-pyridinylmethyl)-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1201503
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3839817
• LogD (pH = 7.4): -2.3884614
• Log P: -2.379878
• Molar Refractivity: 85.9142 cm^3
• Polarizability: 33.334873 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