4-(2-methoxyphenyl)-N-(2-methyl-2H-1,2,3-benzotriazol-4-yl)piperidine-1-carboxamide

• ChemBase编号: 457141
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12nn(nc1cccc2NC(=O)N1CCC(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1C1CCN(CC1)C(=O)Nc1cccc2c1nn(n2)C
• InChI: InChI=1S/C20H23N5O2/c1-24-22-17-8-5-7-16(19(17)23-24)21-20(26)25-12-10-14(11-13-25)15-6-3-4-9-18(15)27-2/h3-9,14H,10-13H2,1-2H3,(H,21,26)
• InChIKey: JTMAKTSVAPGUAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenyl)-N-(2-methyl-2H-1,2,3-benzotriazol-4-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(2-methoxyphenyl)-N-(2-methyl-1,2,3-benzotriazol-4-yl)piperidine-1-carboxamide
• 别名: 4-(2-methoxyphenyl)-N-(2-methyl-2H-1,2,3-benzotriazol-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.403297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9516172
• LogD (pH = 7.4): 2.9515772
• Log P: 2.951618
• 摩尔折射率: 116.1781 cm^3
• 极化性: 40.291252 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.18
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3