7-methanesulfonyl-4-methyl-2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]quinazoline

• ChemBase编号: 353857
• 分子式: C22H30N4O3S
• 平均质量: 430.5636
• 单一同位素质量: 430.20386184
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)N2CCC(CC2)C)CC1
• Canonical SMILES: CC1CCN(CC1)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C22H30N4O3S/c1-15-6-10-25(11-7-15)21(27)17-8-12-26(13-9-17)22-23-16(2)19-5-4-18(30(3,28)29)14-20(19)24-22/h4-5,14-15,17H,6-13H2,1-3H3
• InChIKey: PZCVWCQCMNYKLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.034334
• LogD (pH = 7.4): 2.0344746
• Log P: 2.0344765
• 摩尔折射率: 118.4583 cm^3
• 极化性: 46.78478 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -4.13
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 2