1-[2-chloro-5-(trifluoromethyl)benzoyl]-3-(1H-imidazol-2-yl)piperidine

• ChemBase编号: 742264
• 分子式: C16H15ClF3N3O
• 平均质量: 357.7580096
• 单一同位素质量: 357.08557446
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: Clc1ccc(cc1C(=O)N1CCCC(C1)c1ncc[nH]1)C(F)(F)F
• InChI: InChI=1S/C16H15ClF3N3O/c17-13-4-3-11(16(18,19)20)8-12(13)15(24)23-7-1-2-10(9-23)14-21-5-6-22-14/h3-6,8,10H,1-2,7,9H2,(H,21,22)
• InChIKey: CSUYHCYVLSNMJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(trifluoromethyl)benzoyl]-3-(1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[2-chloro-5-(trifluoromethyl)benzoyl]-3-(1H-imidazol-2-yl)piperidine
• 别名: 1-[2-chloro-5-(trifluoromethyl)benzoyl]-3-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4273164
• LogD (pH = 7.4): 3.1406095
• Log P: 3.1833358
• 摩尔折射率: 84.746 cm^3
• 极化性: 31.149775 Å^3
• 极化表面积: 48.99 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: 2.62
• LOG S: -4.05
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3