(3R,5S)-N-(2-methylpropyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 791319
• 分子式: C18H25F3N2O2
• 平均质量: 358.3985096
• 单一同位素质量: 358.18681271
• SMILES: C(c1cc(OC[C@H]2C[C@@H](C(=O)NCC(C)C)CNC2)ccc1)(F)(F)F
• Canonical SMILES: CC(CNC(=O)[C@H]1CNC[C@H](C1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H25F3N2O2/c1-12(2)8-23-17(24)14-6-13(9-22-10-14)11-25-16-5-3-4-15(7-16)18(19,20)21/h3-5,7,12-14,22H,6,8-11H2,1-2H3,(H,23,24)/t13-,14+/m0/s1
• InChIKey: WCGBUVHAQFOLKW-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(2-methylpropyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(2-methylpropyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N-isobutyl-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.817504
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2746238
• LogD (pH = 7.4): 0.9098897
• Log P: 2.8790274
• 摩尔折射率: 89.9195 cm^3
• 极化性: 34.31575 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.86
• LOG S: -4.38
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5