3-(1-ethyl-1H-imidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 466283
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: c1(C2CN(C(=O)Nc3c(C(F)(F)F)cccc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c1-2-24-11-9-22-16(24)13-6-5-10-25(12-13)17(26)23-15-8-4-3-7-14(15)18(19,20)21/h3-4,7-9,11,13H,2,5-6,10,12H2,1H3,(H,23,26)
• InChIKey: XXBMMOIXTSXZIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-imidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(1-ethylimidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 3-(1-ethyl-1H-imidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.150995
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5444877
• LogD (pH = 7.4): 3.1842418
• Log P: 3.2132995
• 摩尔折射率: 94.0478 cm^3
• 极化性: 34.08406 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.28
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4