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

• ChemBase编号: 343815
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H25N3O2/c1-24-19-11-5-4-10-18(19)23-21(24)15-25-13-7-8-16(14-25)22(26)17-9-3-6-12-20(17)27-2/h3-6,9-12,16H,7-8,13-15H2,1-2H3
• InChIKey: WFKZZFGLSNMAGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.024015
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0358737
• LogD (pH = 7.4): 3.2319224
• Log P: 3.3233292
• 摩尔折射率: 106.2431 cm^3
• 极化性: 42.284378 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.27
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4