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

• ChemBase编号: 443971
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(C(CN(Cc2ccc(cc2)OCCO)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccc(cc1)OCCO
• InChI: InChI=1S/C23H32N2O4/c1-28-23-4-2-3-20(15-23)17-25-11-10-24(18-21(25)9-12-26)16-19-5-7-22(8-6-19)29-14-13-27/h2-8,15,21,26-27H,9-14,16-18H2,1H3
• InChIKey: REPCJTCGSHUAQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.040907
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6752729
• LogD (pH = 7.4): 1.0984086
• Log P: 1.9104155
• 摩尔折射率: 115.31 cm^3
• 极化性: 45.0889 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 10

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.74
• LOG S: -0.72
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 9