N-cyclopentyl-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 335986
• 分子式: C21H28N4O3S
• 平均质量: 416.53702
• 单一同位素质量: 416.18821178
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)NC2CCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NC1CCCC1
• InChI: InChI=1S/C21H28N4O3S/c1-14-18-8-7-17(29(2,27)28)13-19(18)24-21(22-14)25-11-9-15(10-12-25)20(26)23-16-5-3-4-6-16/h7-8,13,15-16H,3-6,9-12H2,1-2H3,(H,23,26)
• InChIKey: YDMFSUQEYSKKOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-cyclopentyl-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.316706
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0279748
• LogD (pH = 7.4): 2.0281153
• Log P: 2.0281172
• 摩尔折射率: 113.2842 cm^3
• 极化性: 44.944942 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -5.19
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3