N-[(2,3-dimethoxyphenyl)methyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 331316
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)NCc2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C24H28N4O3/c1-16-19-8-4-5-9-20(19)27-24(26-16)28-13-11-17(12-14-28)23(29)25-15-18-7-6-10-21(30-2)22(18)31-3/h4-10,17H,11-15H2,1-3H3,(H,25,29)
• InChIKey: HSFXHFWUANNSBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-(2,3-dimethoxybenzyl)-1-(4-methyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.117714
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2002726
• LogD (pH = 7.4): 3.2416823
• Log P: 3.2422373
• 摩尔折射率: 120.4064 cm^3
• 极化性: 46.947124 Å^3
• 极化表面积: 76.58 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: 1
• Log P: 2.96
• LOG S: -5.3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4