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

• ChemBase编号: 839551
• 分子式: C21H22ClN3O
• 平均质量: 367.87188
• 单一同位素质量: 367.14514002
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H22ClN3O/c1-24-19-7-3-2-6-18(19)23-20(24)14-25-12-4-5-16(13-25)21(26)15-8-10-17(22)11-9-15/h2-3,6-11,16H,4-5,12-14H2,1H3
• InChIKey: PHIQUWJGFHYXGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.450047
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6270487
• LogD (pH = 7.4): 3.9533873
• Log P: 4.0850453
• 摩尔折射率: 104.5847 cm^3
• 极化性: 41.615715 Å^3
• 极化表面积: 38.13 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: 4
• 质子供体: 0
• Log P: 4.36
• LOG S: -4.16
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4