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

• ChemBase编号: 444107
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)Cc1ccncc1
• Canonical SMILES: O=C([C@H]1CN(Cc2ccncc2)C[C@H](C1)C(=O)O)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H20FN3O3/c20-16-1-3-17(4-2-16)22-18(24)14-9-15(19(25)26)12-23(11-14)10-13-5-7-21-8-6-13/h1-8,14-15H,9-12H2,(H,22,24)(H,25,26)/t14-,15+/m1/s1
• InChIKey: MVXFZSPDPURTFA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-{[(4-fluorophenyl)amino]carbonyl}-1-(4-pyridinylmethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.867497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8526696
• LogD (pH = 7.4): -0.861265
• Log P: -0.8496614
• 摩尔折射率: 95.2513 cm^3
• 极化性: 35.96175 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -1.27
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5