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

• ChemBase编号: 430455
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(C(CN(Cc2cc(OCCO)ccc2)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1cccc(c1)OCCO
• InChI: InChI=1S/C23H32N2O4/c1-28-22-6-2-5-20(14-22)17-25-10-9-24(18-21(25)8-11-26)16-19-4-3-7-23(15-19)29-13-12-27/h2-7,14-15,21,26-27H,8-13,16-18H2,1H3
• InChIKey: CBGCVDFOWMJGGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.040907
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6554153
• LogD (pH = 7.4): 1.1173755
• Log P: 1.9104155
• 摩尔折射率: 115.31 cm^3
• 极化性: 45.088936 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.74
• LOG S: -0.71
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 9