1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 426510
• 分子式: C17H17ClF3N3O
• 平均质量: 371.7845896
• 单一同位素质量: 371.10122452
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C)CC2)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: Clc1ccc(cc1C(=O)N1CCC(CC1)c1nccn1C)C(F)(F)F
• InChI: InChI=1S/C17H17ClF3N3O/c1-23-9-6-22-15(23)11-4-7-24(8-5-11)16(25)13-10-12(17(19,20)21)2-3-14(13)18/h2-3,6,9-11H,4-5,7-8H2,1H3
• InChIKey: AJGMLSDINPMWGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(1-methylimidazol-2-yl)piperidine
• 别名: 1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5552142
• LogD (pH = 7.4): 3.2184708
• Log P: 3.2511044
• 摩尔折射率: 89.7967 cm^3
• 极化性: 32.886444 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.81
• LOG S: -4.31
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3