2-(4-{[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 689603
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2ccc(cc2)OCCO)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccc(cc1)OCCO
• InChI: InChI=1S/C23H32N2O3/c1-19-4-2-3-5-21(19)17-25-12-11-24(18-22(25)10-13-26)16-20-6-8-23(9-7-20)28-15-14-27/h2-9,22,26-27H,10-18H2,1H3
• InChIKey: NFLDXCVZMWMXNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-[4-[4-(2-hydroxyethoxy)benzyl]-1-(2-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.040907
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39181495
• LogD (pH = 7.4): 1.3342305
• Log P: 2.5815082
• 摩尔折射率: 113.888 cm^3
• 极化性: 44.345757 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 3.27
• LOG S: -1.01
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9