2-({1-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}(methyl)amino)ethan-1-ol

• ChemBase编号: 734422
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1c(nc(cc1N1CCC(CC1)N(CCO)C)CC)N1CCCCC1
• Canonical SMILES: OCCN(C1CCN(CC1)c1cc(CC)nc(n1)N1CCCCC1)C
• InChI: InChI=1S/C19H33N5O/c1-3-16-15-18(21-19(20-16)24-9-5-4-6-10-24)23-11-7-17(8-12-23)22(2)13-14-25/h15,17,25H,3-14H2,1-2H3
• InChIKey: KNXNSYAFYZELAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({1-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}(methyl)amino)ethanol
• 别名: 2-[[1-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl](methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593284
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4910285
• LogD (pH = 7.4): 0.115117475
• Log P: 2.558043
• 摩尔折射率: 104.9428 cm^3
• 极化性: 39.045788 Å^3
• 极化表面积: 55.73 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: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.45
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6