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

• ChemBase编号: 456709
• 分子式: C31H35F3N2O4
• 平均质量: 556.6158096
• 单一同位素质量: 556.25489227
• SMILES: [C@H]1(C(=O)NCCc2ccccc2)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](COc2cccc(c2)C(F)(F)F)C[C@H](C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C31H35F3N2O4/c1-38-28-12-11-23(16-29(28)39-2)18-36-19-24(21-40-27-10-6-9-26(17-27)31(32,33)34)15-25(20-36)30(37)35-14-13-22-7-4-3-5-8-22/h3-12,16-17,24-25H,13-15,18-21H2,1-2H3,(H,35,37)/t24-,25+/m0/s1
• InChIKey: SFJCXIYGNKXQLT-LOSJGSFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.487732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.632526
• LogD (pH = 7.4): 4.3954563
• Log P: 5.440037
• 摩尔折射率: 148.3766 cm^3
• 极化性: 56.60425 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 6.47
• LOG S: -6.35
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9