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

• ChemBase编号: 399589
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: N1(C(CN(Cc2cnc(nc2)c2cc(ccc2)C)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C23H34N4O/c1-18(2)7-9-27-11-10-26(17-22(27)8-12-28)16-20-14-24-23(25-15-20)21-6-4-5-19(3)13-21/h4-6,13-15,18,22,28H,7-12,16-17H2,1-3H3
• InChIKey: NOQKYEXBKXATCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44185922
• LogD (pH = 7.4): 2.1217697
• Log P: 3.6701758
• 摩尔折射率: 127.0175 cm^3
• 极化性: 45.656227 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.22
• LOG S: -2.45
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7