2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 491175
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C24H29N3O2/c1-16-12-19(13-17(2)24(16)29-4)23(28)18-8-7-11-27(14-18)15-22-25-20-9-5-6-10-21(20)26(22)3/h5-6,9-10,12-13,18H,7-8,11,14-15H2,1-4H3
• InChIKey: OZMJNUITIWHWRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-1-methyl-1,3-benzodiazole
• 别名: (4-methoxy-3,5-dimethylphenyl){1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.730318
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.815715
• LogD (pH = 7.4): 4.196206
• Log P: 4.350172
• 摩尔折射率: 116.3255 cm^3
• 极化性: 45.81636 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: 4.79
• LOG S: -4.78
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4