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

• ChemBase编号: 767795
• 分子式: C27H36F3N3O4
• 平均质量: 523.5876496
• 单一同位素质量: 523.26579131
• SMILES: [C@H]1(C(=O)NCCN(C)C)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)NCCN(C)C
• InChI: InChI=1S/C27H36F3N3O4/c1-32(2)11-10-31-26(34)21-12-20(18-37-23-7-5-6-22(14-23)27(28,29)30)16-33(17-21)15-19-8-9-24(35-3)25(13-19)36-4/h5-9,13-14,20-21H,10-12,15-18H2,1-4H3,(H,31,34)/t20-,21+/m0/s1
• InChIKey: NWBRINYJTXHZRO-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442293
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.250105
• LogD (pH = 7.4): 1.2613157
• Log P: 3.445547
• 摩尔折射率: 137.0281 cm^3
• 极化性: 52.269043 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: 5.02
• LOG S: -3.49
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 8