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

• ChemBase编号: 550422
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(CN(Cc2cc(OCCO)ccc2)CC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1cccc(c1)OCCO
• InChI: InChI=1S/C23H32N2O3/c1-19-5-7-20(8-6-19)17-25-11-10-24(18-22(25)9-12-26)16-21-3-2-4-23(15-21)28-14-13-27/h2-8,15,22,26-27H,9-14,16-18H2,1H3
• InChIKey: FPASMODRXIURPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-[4-[3-(2-hydroxyethoxy)benzyl]-1-(4-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): -0.21514322
• LogD (pH = 7.4): 1.5500157
• Log P: 2.5815082
• 摩尔折射率: 113.888 cm^3
• 极化性: 44.345524 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: 3.32
• LOG S: -1.34
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9