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

• ChemBase编号: 372815
• 分子式: C16H18F4N2O3
• 平均质量: 362.3193328
• 单一同位素质量: 362.12535533
• SMILES: [C@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)CCC(F)(F)F
• Canonical SMILES: O=C([C@@H]1CN(CCC(F)(F)F)C[C@H](C1)C(=O)O)Nc1ccc(cc1)F
• InChI: InChI=1S/C16H18F4N2O3/c17-12-1-3-13(4-2-12)21-14(23)10-7-11(15(24)25)9-22(8-10)6-5-16(18,19)20/h1-4,10-11H,5-9H2,(H,21,23)(H,24,25)/t10-,11-/m0/s1
• InChIKey: UAQJSJABMPBSEG-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3903942
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48865345
• LogD (pH = 7.4): -0.5041587
• Log P: -0.4873181
• 摩尔折射率: 82.6975 cm^3
• 极化性: 30.463064 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.57
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6