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

• ChemBase编号: 412979
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1(C(CN(Cc2cnc(nc2)c2ccc(cc2)OC)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cnc(nc1)c1ccc(cc1)OC
• InChI: InChI=1S/C23H32N4O2/c1-29-22-8-6-19(7-9-22)23-24-14-18(15-25-23)16-26-11-12-27(20-4-2-3-5-20)21(17-26)10-13-28/h6-9,14-15,20-21,28H,2-5,10-13,16-17H2,1H3
• InChIKey: FZCUAIFMUVDLOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.59496164
• LogD (pH = 7.4): 1.0559114
• Log P: 2.679384
• 摩尔折射率: 126.4305 cm^3
• 极化性: 45.650032 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -1.82
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6