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

• ChemBase编号: 368888
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C23H27N3O2/c1-3-26-21-12-5-4-11-20(21)24-22(26)16-25-13-7-9-18(15-25)23(27)17-8-6-10-19(14-17)28-2/h4-6,8,10-12,14,18H,3,7,9,13,15-16H2,1-2H3
• InChIKey: ZJPOPLVTKZUKPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.348152
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1667802
• LogD (pH = 7.4): 3.5326703
• Log P: 3.6801372
• 摩尔折射率: 110.9917 cm^3
• 极化性: 44.12786 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 4.32
• LOG S: -3.6
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4