N-[(5-chlorothiophen-2-yl)methyl]-1-(4,7-dimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 486598
• 分子式: C21H23ClN4OS
• 平均质量: 414.95152
• 单一同位素质量: 414.12811006
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)NCc2sc(cc2)Cl)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)NCc1ccc(s1)Cl
• InChI: InChI=1S/C21H23ClN4OS/c1-13-3-5-17-14(2)24-21(25-18(17)11-13)26-9-7-15(8-10-26)20(27)23-12-16-4-6-19(22)28-16/h3-6,11,15H,7-10,12H2,1-2H3,(H,23,27)
• InChIKey: ABVQNWABHLFUEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-1-(4,7-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-1-(4,7-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-1-(4,7-dimethyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.3866205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5892487
• LogD (pH = 7.4): 4.751396
• Log P: 4.7539234
• 摩尔折射率: 113.3758 cm^3
• 极化性: 44.245796 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.2
• LOG S: -7.17
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4