4-(1-ethyl-1H-imidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 750863
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: C(=O)(N1CCC(c2n(ccn2)CC)CC1)Nc1c(C(F)(F)F)cccc1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c1-2-24-12-9-22-16(24)13-7-10-25(11-8-13)17(26)23-15-6-4-3-5-14(15)18(19,20)21/h3-6,9,12-13H,2,7-8,10-11H2,1H3,(H,23,26)
• InChIKey: RNEVPVWKJMJANA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-imidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-(1-ethylimidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.154029
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3748858
• LogD (pH = 7.4): 3.026584
• Log P: 3.0573921
• 摩尔折射率: 94.2018 cm^3
• 极化性: 34.084145 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: 2.77
• LOG S: -4.24
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4