N-[(2,5-dimethoxyphenyl)methyl]-1-(4,7-dimethylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 391127
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CC(C(=O)NCc2c(ccc(c2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(cc1CNC(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)C)OC
• InChI: InChI=1S/C25H30N4O3/c1-16-7-9-21-17(2)27-25(28-22(21)12-16)29-11-5-6-18(15-29)24(30)26-14-19-13-20(31-3)8-10-23(19)32-4/h7-10,12-13,18H,5-6,11,14-15H2,1-4H3,(H,26,30)
• InChIKey: UBMUTYUJNZVZLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethoxyphenyl)methyl]-1-(4,7-dimethylquinazolin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(2,5-dimethoxyphenyl)methyl]-1-(4,7-dimethylquinazolin-2-yl)piperidine-3-carboxamide
• 别名: N-(2,5-dimethoxybenzyl)-1-(4,7-dimethyl-2-quinazolinyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.089645
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7491832
• LogD (pH = 7.4): 3.9090812
• Log P: 3.911566
• 摩尔折射率: 125.2936 cm^3
• 极化性: 48.707405 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: 4.58
• LOG S: -5.62
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4