2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-ethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 525605
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: N1(C(CN(Cc2cc(OCC)ccc2)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1cccc(c1)OCC
• InChI: InChI=1S/C24H34N2O4/c1-4-30-22-7-5-6-19(12-22)16-25-9-10-26(21(18-25)8-11-27)17-20-13-23(28-2)15-24(14-20)29-3/h5-7,12-15,21,27H,4,8-11,16-18H2,1-3H3
• InChIKey: RZTRHLYKZRZVCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-ethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-ethoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(3,5-dimethoxybenzyl)-4-(3-ethoxybenzyl)-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): 0.3916921
• LogD (pH = 7.4): 2.1481898
• Log P: 2.7996542
• 摩尔折射率: 120.2295 cm^3
• 极化性: 46.988358 Å^3
• 极化表面积: 54.4 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: 1
• Log P: 4.23
• LOG S: -1.31
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6