(3R,5S)-N-cyclohexyl-1-(pyridin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 472497
• 分子式: C26H32F3N3O2
• 平均质量: 475.5463896
• 单一同位素质量: 475.24466194
• SMILES: [C@H]1(C(=O)NC2CCCCC2)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccncc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccncc1)NC1CCCCC1
• InChI: InChI=1S/C26H32F3N3O2/c27-26(28,29)22-5-4-8-24(14-22)34-18-20-13-21(25(33)31-23-6-2-1-3-7-23)17-32(16-20)15-19-9-11-30-12-10-19/h4-5,8-12,14,20-21,23H,1-3,6-7,13,15-18H2,(H,31,33)/t20-,21+/m0/s1
• InChIKey: UVZTZASBEDEEJN-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-cyclohexyl-1-(pyridin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-cyclohexyl-1-(pyridin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N-cyclohexyl-1-(4-pyridinylmethyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.54765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4677014
• LogD (pH = 7.4): 3.2258692
• Log P: 4.3238435
• 摩尔折射率: 124.9399 cm^3
• 极化性: 47.732975 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.87
• LOG S: -5.63
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7