4-(1-methyl-1H-imidazol-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 772169
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: C(=O)(N1CCC(c2n(ccn2)C)CC1)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O/c1-23-10-7-21-15(23)12-5-8-24(9-6-12)16(25)22-14-4-2-3-13(11-14)17(18,19)20/h2-4,7,10-12H,5-6,8-9H2,1H3,(H,22,25)
• InChIKey: NALYCXJXSOYLJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-(1-methylimidazol-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-N-[3-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.170852
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0046942
• LogD (pH = 7.4): 2.6679502
• Log P: 2.7005842
• 摩尔折射率: 89.4532 cm^3
• 极化性: 32.265743 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.84
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3