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

• ChemBase编号: 339030
• 分子式: C25H32F3N3O2
• 平均质量: 463.5356896
• 单一同位素质量: 463.24466194
• SMILES: [C@H]1(C(=O)NCCN(C)C)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccccc1
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C25H32F3N3O2/c1-30(2)12-11-29-24(32)21-13-20(16-31(17-21)15-19-7-4-3-5-8-19)18-33-23-10-6-9-22(14-23)25(26,27)28/h3-10,14,20-21H,11-13,15-18H2,1-2H3,(H,29,32)/t20-,21+/m0/s1
• InChIKey: YZHYKEAAJWVLDF-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8768635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3423524
• LogD (pH = 7.4): 0.9858989
• Log P: 3.7608898
• 摩尔折射率: 124.1017 cm^3
• 极化性: 47.178776 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.98
• LOG S: -4.05
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8