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

• ChemBase编号: 502307
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: [C@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccccc2)C[C@H](C1)C(=O)O)Nc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O3/c21-17-6-8-18(9-7-17)22-19(24)15-10-16(20(25)26)13-23(12-15)11-14-4-2-1-3-5-14/h1-9,15-16H,10-13H2,(H,22,24)(H,25,26)/t15-,16-/m0/s1
• InChIKey: SGQGICBCPOQVSM-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2657063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36706093
• LogD (pH = 7.4): 0.3651814
• Log P: 0.3683832
• 摩尔折射率: 97.4082 cm^3
• 极化性: 36.832565 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.83
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5