4-(4-methoxyphenyl)-N-(2-methyl-1H-1,3-benzodiazol-6-yl)piperazine-1-carboxamide

• ChemBase编号: 543213
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C(=O)(N1CCN(c2ccc(cc2)OC)CC1)Nc1cc2[nH]c(nc2cc1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)Nc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C20H23N5O2/c1-14-21-18-8-3-15(13-19(18)22-14)23-20(26)25-11-9-24(10-12-25)16-4-6-17(27-2)7-5-16/h3-8,13H,9-12H2,1-2H3,(H,21,22)(H,23,26)
• InChIKey: VJDIGKURTBSXDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-N-(2-methyl-1H-1,3-benzodiazol-6-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(4-methoxyphenyl)-N-(2-methyl-3H-1,3-benzodiazol-5-yl)piperazine-1-carboxamide
• 别名: 4-(4-methoxyphenyl)-N-(2-methyl-1H-benzimidazol-6-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.339442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4990801
• LogD (pH = 7.4): 2.2792501
• Log P: 2.314654
• 摩尔折射率: 105.7541 cm^3
• 极化性: 40.466 Å^3
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.95
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 3