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

• ChemBase编号: 326055
• 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)NCCc2ccc(Cl)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C24H27ClN4O/c1-16-3-8-21-17(2)27-24(28-22(21)15-16)29-13-10-19(11-14-29)23(30)26-12-9-18-4-6-20(25)7-5-18/h3-8,15,19H,9-14H2,1-2H3,(H,26,30)
• InChIKey: GOAMQZFRQVKZGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.907835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7990327
• LogD (pH = 7.4): 4.9611797
• Log P: 4.963707
• 摩尔折射率: 122.081 cm^3
• 极化性: 47.38097 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 4.58
• LOG S: -7.59
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5