N-[(1-hydroxycyclohexyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 349784
• 分子式: C23H32N4O4S
• 平均质量: 460.58958
• 单一同位素质量: 460.21442652
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)NCC2(O)CCCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NCC1(O)CCCCC1
• InChI: InChI=1S/C23H32N4O4S/c1-16-19-7-6-18(32(2,30)31)14-20(19)26-22(25-16)27-12-8-17(9-13-27)21(28)24-15-23(29)10-4-3-5-11-23/h6-7,14,17,29H,3-5,8-13,15H2,1-2H3,(H,24,28)
• InChIKey: GJARRAIZMXLQJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.35607
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7062104
• LogD (pH = 7.4): 1.7063506
• Log P: 1.7063525
• 摩尔折射率: 124.0671 cm^3
• 极化性: 49.255722 Å^3
• 极化表面积: 112.49 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: 6
• 质子供体: 2
• Log P: 1.79
• LOG S: -5.45
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 4