2-{4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl}-7-methanesulfonyl-4-methylquinazoline

• ChemBase编号: 701687
• 分子式: C26H31FN4O3S
• 平均质量: 498.6127432
• 单一同位素质量: 498.21009009
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(N2CCC(Oc3c(F)cccc3)CC2)CC1
• Canonical SMILES: Fc1ccccc1OC1CCN(CC1)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C26H31FN4O3S/c1-18-22-8-7-21(35(2,32)33)17-24(22)29-26(28-18)31-13-9-19(10-14-31)30-15-11-20(12-16-30)34-25-6-4-3-5-23(25)27/h3-8,17,19-20H,9-16H2,1-2H3
• InChIKey: JMPDACAGSCOUQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl}-7-methanesulfonyl-4-methylquinazoline
• IUPAC传统名: 2-{4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl}-7-methanesulfonyl-4-methylquinazoline
• 别名: 4-(2-fluorophenoxy)-1'-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-1,4'-bipiperidine

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): -0.023994166
• LogD (pH = 7.4): 1.6798126
• Log P: 3.0052905
• 摩尔折射率: 135.4219 cm^3
• 极化性: 53.345432 Å^3
• 极化表面积: 75.63 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: 0
• Log P: 3.29
• LOG S: -5.46
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4