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

• ChemBase编号: 381043
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: N1(C(CN(CC1)C(CC)CC)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)C(CC)CC
• InChI: InChI=1S/C20H34N2O3/c1-5-17(6-2)22-9-8-21(18(15-22)7-10-23)14-16-11-19(24-3)13-20(12-16)25-4/h11-13,17-18,23H,5-10,14-15H2,1-4H3
• InChIKey: XJSVODVSYHMKSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(pentan-3-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(pentan-3-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,5-dimethoxybenzyl)-4-(1-ethylpropyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5964206
• LogD (pH = 7.4): 0.8913304
• Log P: 2.6944723
• 摩尔折射率: 102.6205 cm^3
• 极化性: 40.40453 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -0.53
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5