N-(3-hydroxy-2,2-dimethylpropyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 326735
• 分子式: C21H30N4O4S
• 平均质量: 434.5523
• 单一同位素质量: 434.19877646
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)NCC(CO)(C)C)CCC1
• Canonical SMILES: OCC(CNC(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)(C)C
• InChI: InChI=1S/C21H30N4O4S/c1-14-17-8-7-16(30(4,28)29)10-18(17)24-20(23-14)25-9-5-6-15(11-25)19(27)22-12-21(2,3)13-26/h7-8,10,15,26H,5-6,9,11-13H2,1-4H3,(H,22,27)
• InChIKey: ZAKCXTYQGPFMHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-2,2-dimethylpropyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-(3-hydroxy-2,2-dimethylpropyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• 别名: N-(3-hydroxy-2,2-dimethylpropyl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.826297
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1707157
• LogD (pH = 7.4): 1.1708537
• Log P: 1.1708555
• 摩尔折射率: 116.634 cm^3
• 极化性: 46.30279 Å^3
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.72
• LOG S: -4.08
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 5