(3R,5S)-N-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 358076
• 分子式: C27H36F3N3O2
• 平均质量: 491.5888496
• 单一同位素质量: 491.27596207
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)CCc1ccccc1
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C27H36F3N3O2/c1-32(2)14-7-13-31-26(34)23-16-22(18-33(19-23)15-12-21-8-4-3-5-9-21)20-35-25-11-6-10-24(17-25)27(28,29)30/h3-6,8-11,17,22-23H,7,12-16,18-20H2,1-2H3,(H,31,34)/t22-,23+/m0/s1
• InChIKey: LTPOIIAGTXLTDV-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.98978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.552998
• LogD (pH = 7.4): 0.28021264
• Log P: 4.1095104
• 摩尔折射率: 133.7221 cm^3
• 极化性: 50.773605 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.43
• LOG S: -5.27
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 10