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

• ChemBase编号: 416942
• 分子式: C21H21ClN4O
• 平均质量: 380.87064
• 单一同位素质量: 380.14038899
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ccc(cc2)Cl)CC1)Cc1ncccc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H21ClN4O/c22-18-6-4-17(5-7-18)21(27)25-12-8-16(9-13-25)20-24-11-14-26(20)15-19-3-1-2-10-23-19/h1-7,10-11,14,16H,8-9,12-13,15H2
• InChIKey: QWRWRDUTGQELGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[1-(4-chlorobenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({2-[1-(4-chlorobenzoyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-({2-[1-(4-chlorobenzoyl)piperidin-4-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): 2.2073748
• LogD (pH = 7.4): 2.9326272
• Log P: 2.9615285
• 摩尔折射率: 105.7565 cm^3
• 极化性: 40.37405 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: 1.63
• LOG S: -2.07
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4