4-(4-{[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol

• ChemBase编号: 860283
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2ccc(C#CCCO)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccc(cc1)C#CCCO
• InChI: InChI=1S/C25H32N2O2/c1-21-6-2-3-8-24(21)19-27-15-14-26(20-25(27)13-17-29)18-23-11-9-22(10-12-23)7-4-5-16-28/h2-3,6,8-12,25,28-29H,5,13-20H2,1H3
• InChIKey: ICCAGKUWRSEODX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol
• IUPAC传统名: 4-(4-{[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol
• 别名: 4-(4-{[3-(2-hydroxyethyl)-4-(2-methylbenzyl)-1-piperazinyl]methyl}phenyl)-3-butyn-1-ol

理论计算性质

JChem

• LogD (pH = 7.4): 2.1553528
• Log P: 3.4244368
• 摩尔折射率: 118.3353 cm^3
• 极化性: 46.26811 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.42827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4346951

Provided by Chembridge

• Log P: 3.57
• LOG S: -2.32
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 2