2-{1-[(2-ethoxyphenyl)methyl]-4-[(6-methoxy-2H-chromen-3-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 415022
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(CC2=Cc3c(OC2)ccc(c3)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)CC1=Cc2c(OC1)ccc(c2)OC
• InChI: InChI=1S/C26H34N2O4/c1-3-31-25-7-5-4-6-21(25)17-28-12-11-27(18-23(28)10-13-29)16-20-14-22-15-24(30-2)8-9-26(22)32-19-20/h4-9,14-15,23,29H,3,10-13,16-19H2,1-2H3
• InChIKey: ODDAUEGZSNPDPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(6-methoxy-2H-chromen-3-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(6-methoxy-2H-chromen-3-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-ethoxybenzyl)-4-[(6-methoxy-2H-chromen-3-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.56777257
• LogD (pH = 7.4): 2.3089466
• Log P: 2.890737
• 摩尔折射率: 128.3435 cm^3
• 极化性: 49.78074 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.921743

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.27
• LOG S: -1.87
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6