2-{4-[(3-methoxyphenyl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 506997
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(C(CN(Cc2cc(OC)ccc2)CC1)CCO)CCCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H32N2O2/c1-27-23-11-5-9-21(17-23)18-24-14-15-25(22(19-24)12-16-26)13-6-10-20-7-3-2-4-8-20/h2-5,7-9,11,17,22,26H,6,10,12-16,18-19H2,1H3
• InChIKey: VXQYXQSVJYRFBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methoxyphenyl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-methoxyphenyl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(3-methoxybenzyl)-1-(3-phenylpropyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40239152
• LogD (pH = 7.4): 2.0781891
• Log P: 3.4914186
• 摩尔折射率: 111.9105 cm^3
• 极化性: 43.75381 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.39
• LOG S: -1.97
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8