2-[1-cyclohexyl-4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 558216
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c1(N2CC(N(CC2)C2CCCCC2)CCO)nc(ncc1CCC)C
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)c1nc(C)ncc1CCC
• InChI: InChI=1S/C20H34N4O/c1-3-7-17-14-21-16(2)22-20(17)23-11-12-24(19(15-23)10-13-25)18-8-5-4-6-9-18/h14,18-19,25H,3-13,15H2,1-2H3
• InChIKey: TUTQGAGFZZTQTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclohexyl-4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-cyclohexyl-4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-2-yl]ethanol
• 别名: 2-[1-cyclohexyl-4-(2-methyl-5-propyl-4-pyrimidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25762644
• LogD (pH = 7.4): 2.3716407
• Log P: 3.6894515
• 摩尔折射率: 104.2242 cm^3
• 极化性: 39.67365 Å^3
• 极化表面积: 52.49 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: 3.34
• LOG S: -3.57
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6