2-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 332260
• 分子式: C21H22ClN3O
• 平均质量: 367.87188
• 单一同位素质量: 367.14514002
• SMILES: n1c([nH]c2c1cccc2)CN1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H22ClN3O/c1-14-11-16(22)8-9-17(14)21(26)15-5-4-10-25(12-15)13-20-23-18-6-2-3-7-19(18)24-20/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3,(H,23,24)
• InChIKey: QFODUBTZDWBZMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• 别名: [1-(1H-benzimidazol-2-ylmethyl)-3-piperidinyl](4-chloro-2-methylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 11.480426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.122355
• LogD (pH = 7.4): 4.2899733
• Log P: 4.3747907
• 摩尔折射率: 104.7292 cm^3
• 极化性: 41.620148 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 4.84
• LOG S: -4.66
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4