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

• ChemBase编号: 576049
• 分子式: C23H36F3N3O2
• 平均质量: 443.5460496
• 单一同位素质量: 443.27596207
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)CC(C)C
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)CC(C)C)C
• InChI: InChI=1S/C23H36F3N3O2/c1-17(2)13-29-14-18(11-19(15-29)22(30)27-9-6-10-28(3)4)16-31-21-8-5-7-20(12-21)23(24,25)26/h5,7-8,12,17-19H,6,9-11,13-16H2,1-4H3,(H,27,30)/t18-,19+/m0/s1
• InChIKey: YVCACEARJNSGDI-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.044483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4165494
• LogD (pH = 7.4): -0.8946681
• Log P: 3.3406794
• 摩尔折射率: 118.0987 cm^3
• 极化性: 44.978558 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.34
• LOG S: -4.22
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8