2-[1-(3-phenylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 453451
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: c1(c(cc(cc1OC)CN1CC(N(CC1)CCCc1ccccc1)CCO)OC)OC
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C25H36N2O4/c1-29-23-16-21(17-24(30-2)25(23)31-3)18-26-13-14-27(22(19-26)11-15-28)12-7-10-20-8-5-4-6-9-20/h4-6,8-9,16-17,22,28H,7,10-15,18-19H2,1-3H3
• InChIKey: LNKMJBYMYOIGDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-phenylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(3-phenylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[1-(3-phenylpropyl)-4-(3,4,5-trimethoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.12800303
• LogD (pH = 7.4): 1.8236396
• Log P: 3.1760762
• 摩尔折射率: 124.8369 cm^3
• 极化性: 48.761276 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.77
• LOG S: -3.1
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8