(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 443465
• 分子式: C30H40F3N3O4
• 平均质量: 563.6515096
• 单一同位素质量: 563.29709144
• SMILES: [C@H]1(C(=O)NCCC2N(CCC2)C)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@@H](COc2cccc(c2)C(F)(F)F)C[C@H](C1)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C30H40F3N3O4/c1-35-13-5-7-25(35)11-12-34-29(37)23-14-22(20-40-26-8-4-6-24(16-26)30(31,32)33)18-36(19-23)17-21-9-10-27(38-2)28(15-21)39-3/h4,6,8-10,15-16,22-23,25H,5,7,11-14,17-20H2,1-3H3,(H,34,37)/t22-,23+,25?/m0/s1
• InChIKey: QGAHIFNIGRPQCC-YGHPRADISA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-(3,4-dimethoxybenzyl)-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.551378
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1768286
• LogD (pH = 7.4): 0.98448986
• Log P: 3.9710715
• 摩尔折射率: 149.1047 cm^3
• 极化性: 57.046017 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.62
• LOG S: -4.46
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 9