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

• ChemBase编号: 505985
• 分子式: C17H21FN2O5
• 平均质量: 352.3574432
• 单一同位素质量: 352.14345
• SMILES: N1(C(=O)CCOC)C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H](C1)C(=O)O
• Canonical SMILES: COCCC(=O)N1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN2O5/c1-25-7-6-15(21)20-9-11(8-12(10-20)17(23)24)16(22)19-14-4-2-13(18)3-5-14/h2-5,11-12H,6-10H2,1H3,(H,19,22)(H,23,24)/t11-,12+/m1/s1
• InChIKey: AFLNQURRBODNGH-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9674048
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8761733
• LogD (pH = 7.4): -2.5128388
• Log P: 0.6646289
• 摩尔折射率: 88.2196 cm^3
• 极化性: 33.296986 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.5
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6