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

• ChemBase编号: 717340
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(C(=O)c2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)C1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C23H27N3O3/c1-25-20-9-5-4-8-19(20)24-22(25)15-26-12-6-7-16(14-26)23(27)18-11-10-17(28-2)13-21(18)29-3/h4-5,8-11,13,16H,6-7,12,14-15H2,1-3H3
• InChIKey: ZADMVOSBZAHBMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.207092
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9317509
• LogD (pH = 7.4): 3.0845044
• Log P: 3.165658
• 摩尔折射率: 112.7063 cm^3
• 极化性: 44.783436 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.03
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4