1-(4,7-dimethylquinazolin-2-yl)-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 494178
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)NCc2cscc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)NCc1cscc1
• InChI: InChI=1S/C21H24N4OS/c1-14-3-4-18-15(2)23-21(24-19(18)11-14)25-8-5-17(6-9-25)20(26)22-12-16-7-10-27-13-16/h3-4,7,10-11,13,17H,5-6,8-9,12H2,1-2H3,(H,22,26)
• InChIKey: SZPXHUVWLRPVRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethylquinazolin-2-yl)-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(4,7-dimethylquinazolin-2-yl)-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(4,7-dimethyl-2-quinazolinyl)-N-(3-thienylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.209324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6867685
• LogD (pH = 7.4): 3.8489158
• Log P: 3.851443
• 摩尔折射率: 109.627 cm^3
• 极化性: 42.32093 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: 3.44
• LOG S: -6.31
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4