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

• ChemBase编号: 473985
• 分子式: C28H33F3N4O4
• 平均质量: 546.5812296
• 单一同位素质量: 546.24539022
• SMILES: [C@H]1(C(=O)NCCc2nc[nH]c2)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)NCCc1nc[nH]c1
• InChI: InChI=1S/C28H33F3N4O4/c1-37-25-7-6-19(11-26(25)38-2)14-35-15-20(17-39-24-5-3-4-22(12-24)28(29,30)31)10-21(16-35)27(36)33-9-8-23-13-32-18-34-23/h3-7,11-13,18,20-21H,8-10,14-17H2,1-2H3,(H,32,34)(H,33,36)/t20-,21+/m0/s1
• InChIKey: OPEPVQPRWHJRPE-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0748205
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.24522059
• LogD (pH = 7.4): 2.2547827
• Log P: 3.3513904
• 摩尔折射率: 140.7536 cm^3
• 极化性: 53.50479 Å^3
• 极化表面积: 88.71 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: 2
• Log P: 4.07
• LOG S: -5.0
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 9