2-{1-[(4-ethoxyphenyl)methyl]-4-[(8-methoxy-2H-chromen-3-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 568080
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: N1(C(CN(CC2=Cc3c(OC2)c(OC)ccc3)CC1)CCO)Cc1ccc(cc1)OCC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)CC1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C26H34N2O4/c1-3-31-24-9-7-20(8-10-24)17-28-13-12-27(18-23(28)11-14-29)16-21-15-22-5-4-6-25(30-2)26(22)32-19-21/h4-10,15,23,29H,3,11-14,16-19H2,1-2H3
• InChIKey: OBZIOJVEIQNUJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(8-methoxy-2H-chromen-3-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(8-methoxy-2H-chromen-3-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-ethoxybenzyl)-4-[(8-methoxy-2H-chromen-3-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3867738
• LogD (pH = 7.4): 2.155043
• Log P: 2.890737
• 摩尔折射率: 128.3435 cm^3
• 极化性: 49.782936 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.27
• LOG S: -2.42
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6