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

• ChemBase编号: 389095
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: N1(C(CN(Cc2c3c(ccc2)cccc3)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1cccc2c1cccc2
• InChI: InChI=1S/C26H32N2O3/c1-30-24-14-20(15-25(16-24)31-2)17-28-12-11-27(19-23(28)10-13-29)18-22-8-5-7-21-6-3-4-9-26(21)22/h3-9,14-16,23,29H,10-13,17-19H2,1-2H3
• InChIKey: ZBLTUBSRCCPCIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5638168
• LogD (pH = 7.4): 2.269589
• Log P: 3.5899942
• 摩尔折射率: 125.4679 cm^3
• 极化性: 50.189003 Å^3
• 极化表面积: 45.17 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 4.96
• LOG S: -2.41
• 极化表面积: 45.17 Å^2