1-(7-methoxy-4-methylquinazolin-2-yl)-N-[1-(4-methoxyphenyl)ethyl]-N-methylpiperidine-4-carboxamide

• ChemBase编号: 382722
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(C(=O)N(C(c2ccc(cc2)OC)C)C)CC1
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)OC)C)C
• InChI: InChI=1S/C26H32N4O3/c1-17-23-11-10-22(33-5)16-24(23)28-26(27-17)30-14-12-20(13-15-30)25(31)29(3)18(2)19-6-8-21(32-4)9-7-19/h6-11,16,18,20H,12-15H2,1-5H3
• InChIKey: QQGJPGGMPJSMJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6992078
• LogD (pH = 7.4): 3.8796096
• Log P: 3.8824883
• 摩尔折射率: 129.7219 cm^3
• 极化性: 50.628788 Å^3

Provided by Chembridge

• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 3.93
• LOG S: -4.96