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

• ChemBase编号: 354950
• 分子式: C23H33F3N2O2
• 平均质量: 426.5155296
• 单一同位素质量: 426.24941297
• SMILES: [C@H]1(C(=O)NC2CCCC2)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](COc2cccc(c2)C(F)(F)F)C[C@H](C1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C23H33F3N2O2/c1-16(2)12-28-13-17(10-18(14-28)22(29)27-20-7-3-4-8-20)15-30-21-9-5-6-19(11-21)23(24,25)26/h5-6,9,11,16-18,20H,3-4,7-8,10,12-15H2,1-2H3,(H,27,29)/t17-,18+/m0/s1
• InChIKey: PBWIBDHTAKCGDJ-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.840683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1937442
• LogD (pH = 7.4): 2.3362825
• Log P: 4.616777
• 摩尔折射率: 111.6274 cm^3
• 极化性: 42.735775 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.95
• LOG S: -5.92
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6