1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[phenyl(pyridin-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 818872
• 分子式: C29H31N5O2
• 平均质量: 481.58874
• 单一同位素质量: 481.24777526
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)NC(c2ccncc2)c2ccccc2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C29H31N5O2/c1-3-36-24-9-10-26-25(19-24)20(2)31-29(32-26)34-17-13-23(14-18-34)28(35)33-27(21-7-5-4-6-8-21)22-11-15-30-16-12-22/h4-12,15-16,19,23,27H,3,13-14,17-18H2,1-2H3,(H,33,35)
• InChIKey: PEICOCLYSSKREZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[phenyl(pyridin-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[phenyl(pyridin-4-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[phenyl(4-pyridinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.925147
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.1700172
• LogD (pH = 7.4): 4.3210955
• Log P: 4.323284
• 摩尔折射率: 140.8177 cm^3
• 极化性: 54.976555 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.07
• LOG S: -7.99
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5