1-(4,7-dimethylquinazolin-2-yl)-N-[1-(4-methoxyphenyl)ethyl]-N-methylpiperidine-3-carboxamide

• ChemBase编号: 365224
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CC(C(=O)N(C(c2ccc(cc2)OC)C)C)CCC1
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)C)C)C
• InChI: InChI=1S/C26H32N4O2/c1-17-8-13-23-18(2)27-26(28-24(23)15-17)30-14-6-7-21(16-30)25(31)29(4)19(3)20-9-11-22(32-5)12-10-20/h8-13,15,19,21H,6-7,14,16H2,1-5H3
• InChIKey: FWRJSGPXVUNVRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethylquinazolin-2-yl)-N-[1-(4-methoxyphenyl)ethyl]-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-(4,7-dimethylquinazolin-2-yl)-N-[1-(4-methoxyphenyl)ethyl]-N-methylpiperidine-3-carboxamide
• 别名: 1-(4,7-dimethyl-2-quinazolinyl)-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.547106
• LogD (pH = 7.4): 4.7070036
• Log P: 4.7094884
• 摩尔折射率: 128.1459 cm^3
• 极化性: 49.889763 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 4.99
• LOG S: -5.62
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4