7-methanesulfonyl-4-methyl-2-[4-(3-phenylpiperidin-1-yl)piperidin-1-yl]quinazoline

• ChemBase编号: 354414
• 分子式: C26H32N4O2S
• 平均质量: 464.62288
• 单一同位素质量: 464.22459728
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(N2CC(c3ccccc3)CCC2)CC1
• Canonical SMILES: Cc1nc(nc2c1ccc(c2)S(=O)(=O)C)N1CCC(CC1)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C26H32N4O2S/c1-19-24-11-10-23(33(2,31)32)17-25(24)28-26(27-19)29-15-12-22(13-16-29)30-14-6-9-21(18-30)20-7-4-3-5-8-20/h3-5,7-8,10-11,17,21-22H,6,9,12-16,18H2,1-2H3
• InChIKey: ADYLZHOTBKTNBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methanesulfonyl-4-methyl-2-[4-(3-phenylpiperidin-1-yl)piperidin-1-yl]quinazoline
• IUPAC传统名: 7-methanesulfonyl-4-methyl-2-[4-(3-phenylpiperidin-1-yl)piperidin-1-yl]quinazoline
• 别名: 1'-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-3-phenyl-1,4'-bipiperidine

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): 0.16557635
• LogD (pH = 7.4): 1.4229602
• Log P: 3.5595202
• 摩尔折射率: 133.9299 cm^3
• 极化性: 52.947502 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 4.03
• LOG S: -5.59
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3