2-{4-[3-(benzyloxy)piperidin-1-yl]piperidin-1-yl}-7-methanesulfonyl-4-methylquinazoline

• ChemBase编号: 736143
• 分子式: C27H34N4O3S
• 平均质量: 494.64886
• 单一同位素质量: 494.23516197
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(N2CC(OCc3ccccc3)CCC2)CC1
• Canonical SMILES: Cc1nc(nc2c1ccc(c2)S(=O)(=O)C)N1CCC(CC1)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C27H34N4O3S/c1-20-25-11-10-24(35(2,32)33)17-26(25)29-27(28-20)30-15-12-22(13-16-30)31-14-6-9-23(18-31)34-19-21-7-4-3-5-8-21/h3-5,7-8,10-11,17,22-23H,6,9,12-16,18-19H2,1-2H3
• InChIKey: BESFGJYCHAGXET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(benzyloxy)piperidin-1-yl]piperidin-1-yl}-7-methanesulfonyl-4-methylquinazoline
• IUPAC传统名: 2-{4-[3-(benzyloxy)piperidin-1-yl]piperidin-1-yl}-7-methanesulfonyl-4-methylquinazoline
• 别名: 3-(benzyloxy)-1'-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-1,4'-bipiperidine

理论计算性质

JChem

• LogD (pH = 5.5): 0.13617527
• LogD (pH = 7.4): 1.7139509
• Log P: 3.3534393
• 摩尔折射率: 140.0886 cm^3
• 极化性: 55.545864 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 19.672232
• 质子受体: 7
• 质子供体: 0

Provided by Chembridge

• Log P: 3.87
• LOG S: -5.24
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0