7-methanesulfonyl-2-{4-[2-(2-methoxyethyl)piperidine-1-carbonyl]piperidin-1-yl}-4-methylquinazoline

• ChemBase编号: 381829
• 分子式: C24H34N4O4S
• 平均质量: 474.61616
• 单一同位素质量: 474.23007659
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)N2C(CCOC)CCCC2)CC1
• Canonical SMILES: COCCC1CCCCN1C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C24H34N4O4S/c1-17-21-8-7-20(33(3,30)31)16-22(21)26-24(25-17)27-13-9-18(10-14-27)23(29)28-12-5-4-6-19(28)11-15-32-2/h7-8,16,18-19H,4-6,9-15H2,1-3H3
• InChIKey: IKTZWESVUAZSEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methanesulfonyl-2-{4-[2-(2-methoxyethyl)piperidine-1-carbonyl]piperidin-1-yl}-4-methylquinazoline
• IUPAC传统名: 7-methanesulfonyl-2-{4-[2-(2-methoxyethyl)piperidine-1-carbonyl]piperidin-1-yl}-4-methylquinazoline
• 别名: 2-(4-{[2-(2-methoxyethyl)-1-piperidinyl]carbonyl}-1-piperidinyl)-4-methyl-7-(methylsulfonyl)quinazoline

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8200645
• LogD (pH = 7.4): 1.8202069
• Log P: 1.8202087
• 摩尔折射率: 129.4888 cm^3
• 极化性: 51.166096 Å^3
• 极化表面积: 92.7 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: 0
• Log P: 1.61
• LOG S: -4.38
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 4