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

• ChemBase编号: 732296
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c([nH]c2c1cccc2)CN1CC(C(=O)c2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)C1CCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H25N3O3/c1-27-16-9-10-17(20(12-16)28-2)22(26)15-6-5-11-25(13-15)14-21-23-18-7-3-4-8-19(18)24-21/h3-4,7-10,12,15H,5-6,11,13-14H2,1-2H3,(H,23,24)
• InChIKey: WFYLJSKSHNFTRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8930192
• LogD (pH = 7.4): 2.8889146
• Log P: 2.9419818
• 摩尔折射率: 107.8096 cm^3
• 极化性: 43.02116 Å^3
• 极化表面积: 67.45 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: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -3.32
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4