4-{4-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}butan-1-ol

• ChemBase编号: 567091
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1c(nc(cc1N1CCN(CC1)CCCCO)C)N1CCCCC1
• Canonical SMILES: OCCCCN1CCN(CC1)c1cc(C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C18H31N5O/c1-16-15-17(20-18(19-16)23-8-3-2-4-9-23)22-12-10-21(11-13-22)7-5-6-14-24/h15,24H,2-14H2,1H3
• InChIKey: ZFVYCKQASAAGMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972566
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3040322
• LogD (pH = 7.4): 1.4695883
• Log P: 2.255143
• 摩尔折射率: 100.4249 cm^3
• 极化性: 37.205364 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: 1.84
• LOG S: -2.2
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6