(3S,5S)-1-(pyridin-2-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 579042
• 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)Cc1ncccc1
• Canonical SMILES: OC(=O)[C@@H]1CN(Cc2ccccn2)C[C@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H23N3O3/c21-16(20-7-3-4-8-20)13-9-14(17(22)23)11-19(10-13)12-15-5-1-2-6-18-15/h1-2,5-6,13-14H,3-4,7-12H2,(H,22,23)/t13-,14-/m0/s1
• InChIKey: OOGVGIMVPIQVSB-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-1-(pyridin-2-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5S)-1-(pyridin-2-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• Synonyms: (3S*,5S*)-1-(2-pyridinylmethyl)-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3749926
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2844203
• LogD (pH = 7.4): -2.3523104
• Log P: -2.2847316
• Molar Refractivity: 85.392 cm^3
• Polarizability: 33.335938 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