2-(1H-1,3-benzodiazol-1-yl)-1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 481400
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: n1(cnc2c1cccc2)CC(=O)N1CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C23H25N3O3/c1-16-12-18(29-2)9-10-19(16)23(28)17-6-5-11-25(13-17)22(27)14-26-15-24-20-7-3-4-8-21(20)26/h3-4,7-10,12,15,17H,5-6,11,13-14H2,1-2H3
• InChIKey: YBBCAABVWDWTOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]ethanone
• 别名: [1-(1H-benzimidazol-1-ylacetyl)-3-piperidinyl](4-methoxy-2-methylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.679125
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.665196
• LogD (pH = 7.4): 2.9351666
• Log P: 2.9405801
• 摩尔折射率: 111.1148 cm^3
• 极化性: 43.785244 Å^3
• 极化表面积: 64.43 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: 3.9
• LOG S: -3.82
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4