(3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 676020
• 分子式: C19H18FN3O5
• 平均质量: 387.3617232
• 单一同位素质量: 387.12304891
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)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)c1ccc(=O)[nH]c1)C(=O)O
• InChI: InChI=1S/C19H18FN3O5/c20-14-2-4-15(5-3-14)22-17(25)12-7-13(19(27)28)10-23(9-12)18(26)11-1-6-16(24)21-8-11/h1-6,8,12-13H,7,9-10H2,(H,21,24)(H,22,25)(H,27,28)/t12-,13+/m1/s1
• InChIKey: ODPQDSHSBITALB-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(6-oxo-1H-pyridine-3-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-{[(4-fluorophenyl)amino]carbonyl}-1-[(6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8875175
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3407702
• LogD (pH = 7.4): -2.9432654
• Log P: 0.2769992
• 摩尔折射率: 98.4676 cm^3
• 极化性: 36.291973 Å^3
• 极化表面积: 115.81 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: 5
• 质子供体: 3
• Log P: -0.35
• LOG S: -3.04
• 极化表面积: 119.57 Å^2
• 可自由旋转的化学键: 4