N-[1-(4-chlorophenyl)ethyl]-1-(4,7-dimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 442136
• 分子式: C24H27ClN4O
• 平均质量: 422.95038
• 单一同位素质量: 422.18733918
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)NC(c2ccc(cc2)Cl)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)NC(c1ccc(cc1)Cl)C
• InChI: InChI=1S/C24H27ClN4O/c1-15-4-9-21-17(3)27-24(28-22(21)14-15)29-12-10-19(11-13-29)23(30)26-16(2)18-5-7-20(25)8-6-18/h4-9,14,16,19H,10-13H2,1-3H3,(H,26,30)
• InChIKey: QEIRYJYGBJUCGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.632622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.926946
• LogD (pH = 7.4): 5.0890937
• Log P: 5.091621
• 摩尔折射率: 121.7448 cm^3
• 极化性: 47.378513 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.82
• LOG S: -7.56
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4