1-{1-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-yl]piperidin-3-yl}-3-methylbutan-1-one

• ChemBase编号: 534981
• 分子式: C25H36N4O3S
• 平均质量: 472.64334
• 单一同位素质量: 472.25081203
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(N2CC(C(=O)CC(C)C)CCC2)CC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C25H36N4O3S/c1-17(2)14-24(30)19-6-5-11-29(16-19)20-9-12-28(13-10-20)25-26-18(3)22-8-7-21(33(4,31)32)15-23(22)27-25/h7-8,15,17,19-20H,5-6,9-14,16H2,1-4H3
• InChIKey: OQEHTHAXODKAAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-yl]piperidin-3-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{1-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-yl]piperidin-3-yl}-3-methylbutan-1-one
• 别名: 3-methyl-1-{1'-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-1,4'-bipiperidin-3-yl}-1-butanone

理论计算性质

JChem

• Acid pKa: 18.931614
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.1325751
• LogD (pH = 7.4): 1.8180002
• Log P: 3.2011445
• 摩尔折射率: 132.7768 cm^3
• 极化性: 52.698 Å^3
• 极化表面积: 83.47 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: 3.19
• LOG S: -4.56
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4