(3R,5S)-1-benzyl-N-cyclohexyl-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 401452
• 分子式: C27H33F3N2O2
• 平均质量: 474.5583296
• 单一同位素质量: 474.24941297
• SMILES: [C@H]1(C(=O)NC2CCCCC2)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccccc1)NC1CCCCC1
• InChI: InChI=1S/C27H33F3N2O2/c28-27(29,30)23-10-7-13-25(15-23)34-19-21-14-22(26(33)31-24-11-5-2-6-12-24)18-32(17-21)16-20-8-3-1-4-9-20/h1,3-4,7-10,13,15,21-22,24H,2,5-6,11-12,14,16-19H2,(H,31,33)/t21-,22+/m0/s1
• InChIKey: QJYPQMDBWCOSKV-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-N-cyclohexyl-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-N-cyclohexyl-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-benzyl-N-cyclohexyl-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.797759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3547263
• LogD (pH = 7.4): 3.9608293
• Log P: 5.541516
• 摩尔折射率: 127.0968 cm^3
• 极化性: 48.598225 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 6.36
• LOG S: -6.32
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7