(3R,5S)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-(2-phenylethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 436502
• 分子式: C29H38F3N3O2
• 平均质量: 517.6261296
• 单一同位素质量: 517.29161213
• SMILES: [C@H]1(C(=O)NCCC2N(CCC2)C)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)CCc1ccccc1
• Canonical SMILES: CN1CCCC1CCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)CCc1ccccc1
• InChI: InChI=1S/C29H38F3N3O2/c1-34-15-6-10-26(34)12-14-33-28(36)24-17-23(19-35(20-24)16-13-22-7-3-2-4-8-22)21-37-27-11-5-9-25(18-27)29(30,31)32/h2-5,7-9,11,18,23-24,26H,6,10,12-17,19-21H2,1H3,(H,33,36)/t23-,24+,26?/m0/s1
• InChIKey: ONCHINHEOZTJKM-GPTJOGTASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.981692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1039703
• LogD (pH = 7.4): 0.6964297
• Log P: 4.575075
• 摩尔折射率: 140.9333 cm^3
• 极化性: 53.723747 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.94
• LOG S: -5.82
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 10