2-(4-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-1-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 634994
• 分子式: C22H29ClN4O
• 平均质量: 400.94486
• 单一同位素质量: 400.20298925
• SMILES: N1(C(CN(Cc2cnc(nc2)c2ccc(cc2)Cl)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cnc(nc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H29ClN4O/c1-17(2)7-9-27-11-10-26(16-21(27)8-12-28)15-18-13-24-22(25-14-18)19-3-5-20(23)6-4-19/h3-7,13-14,21,28H,8-12,15-16H2,1-2H3
• InChIKey: JAMOXTCRXMTERV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9239896
• LogD (pH = 7.4): 2.7108722
• Log P: 3.508815
• 摩尔折射率: 127.4771 cm^3
• 极化性: 45.48515 Å^3
• 极化表面积: 52.49 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: 5
• 质子供体: 1
• Log P: 4.15
• LOG S: -2.75
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7