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

• ChemBase编号: 531785
• 分子式: C23H31F3N4O2
• 平均质量: 452.5130496
• 单一同位素质量: 452.23991091
• SMILES: c1(n(ccn1)C)CN1C[C@H](C(=O)NCC(C)C)C[C@@H](C1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1nccn1C)C
• InChI: InChI=1S/C23H31F3N4O2/c1-16(2)11-28-22(31)18-9-17(12-30(13-18)14-21-27-7-8-29(21)3)15-32-20-6-4-5-19(10-20)23(24,25)26/h4-8,10,16-18H,9,11-15H2,1-3H3,(H,28,31)/t17-,18+/m0/s1
• InChIKey: KQGYICFYENCMSP-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.724053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4588604
• LogD (pH = 7.4): 2.9064717
• Log P: 3.1649208
• 摩尔折射率: 117.0053 cm^3
• 极化性: 44.308376 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.63
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7