{1-[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase编号: 655322
• 分子式: C25H32N4OS
• 平均质量: 436.61278
• 单一同位素质量: 436.22968266
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(N2CCC(C(c3sccc3)O)CC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C25H32N4OS/c1-17-5-6-22-21(16-17)18(2)26-25(27-22)29-13-9-20(10-14-29)28-11-7-19(8-12-28)24(30)23-4-3-15-31-23/h3-6,15-16,19-20,24,30H,7-14H2,1-2H3
• InChIKey: ABBVUAQYPZRSFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC传统名: {1-[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]piperidin-4-yl}(thiophen-2-yl)methanol
• 别名: [1'-(4,6-dimethyl-2-quinazolinyl)-1,4'-bipiperidin-4-yl](2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2479429
• LogD (pH = 7.4): 2.9672666
• Log P: 4.359272
• 摩尔折射率: 127.9739 cm^3
• 极化性: 49.91022 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -6.42
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4