3-({2-[1-(4-chlorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 544474
• 分子式: C21H21ClN4O
• 平均质量: 380.87064
• 单一同位素质量: 380.14038899
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H21ClN4O/c22-19-7-5-17(6-8-19)21(27)26-11-2-4-18(15-26)20-24-10-12-25(20)14-16-3-1-9-23-13-16/h1,3,5-10,12-13,18H,2,4,11,14-15H2
• InChIKey: LCRKRBQLCAYMPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(4-chlorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(4-chlorobenzoyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-({2-[1-(4-chlorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2211442
• LogD (pH = 7.4): 3.006734
• Log P: 3.035964
• 摩尔折射率: 106.1247 cm^3
• 极化性: 40.373085 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.1
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4