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

• ChemBase编号: 774946
• 分子式: C27H35F3N2O4
• 平均质量: 508.5730096
• 单一同位素质量: 508.25489227
• SMILES: [C@H]1(C(=O)NCC(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)NCC(C)C
• InChI: InChI=1S/C27H35F3N2O4/c1-18(2)13-31-26(33)21-10-20(17-36-23-7-5-6-22(12-23)27(28,29)30)15-32(16-21)14-19-8-9-24(34-3)25(11-19)35-4/h5-9,11-12,18,20-21H,10,13-17H2,1-4H3,(H,31,33)/t20-,21+/m0/s1
• InChIKey: YOFNBYYTVFADHB-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.46446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8636947
• LogD (pH = 7.4): 3.626625
• Log P: 4.671206
• 摩尔折射率: 132.7532 cm^3
• 极化性: 50.73965 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 5.83
• LOG S: -5.07
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7