(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-3-(pyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine

• ChemBase编号: 505335
• 分子式: C27H33F3N2O4
• 平均质量: 506.5571296
• 单一同位素质量: 506.23924221
• SMILES: [C@H]1(C(=O)N2CCCC2)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)N1CCCC1
• InChI: InChI=1S/C27H33F3N2O4/c1-34-24-9-8-19(13-25(24)35-2)15-31-16-20(12-21(17-31)26(33)32-10-3-4-11-32)18-36-23-7-5-6-22(14-23)27(28,29)30/h5-9,13-14,20-21H,3-4,10-12,15-18H2,1-2H3/t20-,21+/m0/s1
• InChIKey: AEHPLCJXICPUDI-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-3-(pyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine
• IUPAC传统名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-3-(pyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine
• 别名: (3R,5S)-1-(3,4-dimethoxybenzyl)-3-(1-pyrrolidinylcarbonyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}piperidine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.2012359
• LogD (pH = 7.4): 2.956464
• Log P: 4.056376
• 摩尔折射率: 131.4467 cm^3
• 极化性: 50.027103 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 5.08
• LOG S: -4.08
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5