[4-ethyl-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-yl]methanol

• ChemBase编号: 447103
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(CC1)(CO)CC
• Canonical SMILES: CCC1(CO)CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C18H25N3O3S/c1-4-18(12-22)7-9-21(10-8-18)17-19-13(2)15-6-5-14(25(3,23)24)11-16(15)20-17/h5-6,11,22H,4,7-10,12H2,1-3H3
• InChIKey: IKWXBLYQFFWJFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-ethyl-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-yl]methanol
• IUPAC传统名: [4-ethyl-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-yl]methanol
• 别名: {4-ethyl-1-[4-methyl-7-(methylsulfonyl)quinazolin-2-yl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.106179
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7846591
• LogD (pH = 7.4): 1.7847992
• Log P: 1.784801
• 摩尔折射率: 99.3116 cm^3
• 极化性: 39.55621 Å^3
• 极化表面积: 83.39 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: 1.25
• LOG S: -2.92
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4