(3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(2-hydroxypyridine-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 738900
• 分子式: C19H18FN3O5
• 平均质量: 387.3617232
• 单一同位素质量: 387.12304891
• SMILES: N1(C(=O)c2c(nccc2)O)C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H](C1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@@H]1C[C@@H](CN(C1)C(=O)c1cccnc1O)C(=O)O
• InChI: InChI=1S/C19H18FN3O5/c20-13-3-5-14(6-4-13)22-16(24)11-8-12(19(27)28)10-23(9-11)18(26)15-2-1-7-21-17(15)25/h1-7,11-12H,8-10H2,(H,21,25)(H,22,24)(H,27,28)/t11-,12+/m1/s1
• InChIKey: SYTCQNJDRFLLFY-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(2-hydroxypyridine-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(2-hydroxypyridine-3-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-{[(4-fluorophenyl)amino]carbonyl}-1-[(2-hydroxy-3-pyridinyl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4965155
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.18048958
• LogD (pH = 7.4): -1.1994231
• Log P: 2.179132
• 摩尔折射率: 97.8748 cm^3
• 极化性: 36.18422 Å^3
• 极化表面积: 119.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.24
• LOG S: -3.13
• 极化表面积: 119.83 Å^2
• 可自由旋转的化学键: 4