2-(4-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-1-(3-methylbutyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 396778
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(C(CN(Cc2cnc(nc2)c2ccc(cc2)OC)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cnc(nc1)c1ccc(cc1)OC
• InChI: InChI=1S/C23H34N4O2/c1-18(2)8-10-27-12-11-26(17-21(27)9-13-28)16-19-14-24-23(25-15-19)20-4-6-22(29-3)7-5-20/h4-7,14-15,18,21,28H,8-13,16-17H2,1-3H3
• InChIKey: PLVNDMPFJJOHIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-1-(3-methylbutyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-1-(3-methylbutyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-1-(3-methylbutyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.25506818
• LogD (pH = 7.4): 1.4242553
• Log P: 2.974285
• 摩尔折射率: 128.4395 cm^3
• 极化性: 46.38411 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.67
• LOG S: -1.81
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7