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

• ChemBase编号: 410466
• 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)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H22ClN3O/c1-24-19-10-3-2-9-18(19)23-20(24)14-25-11-5-7-16(13-25)21(26)15-6-4-8-17(22)12-15/h2-4,6,8-10,12,16H,5,7,11,13-14H2,1H3
• InChIKey: UYCWTPOZIFICSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.343151
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.647772
• LogD (pH = 7.4): 3.9589515
• Log P: 4.0850453
• 摩尔折射率: 104.5847 cm^3
• 极化性: 41.61318 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