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

• ChemBase编号: 732605
• 分子式: C23H32N2O3S
• 平均质量: 416.57678
• 单一同位素质量: 416.21336389
• SMILES: N1(C(CN(Cc2cc(SC)ccc2)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1cccc(c1)SC
• InChI: InChI=1S/C23H32N2O3S/c1-27-21-11-19(12-22(14-21)28-2)16-25-9-8-24(17-20(25)7-10-26)15-18-5-4-6-23(13-18)29-3/h4-6,11-14,20,26H,7-10,15-17H2,1-3H3
• InChIKey: AHHFUKANQIHYAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-(3,5-dimethoxybenzyl)-4-[3-(methylthio)benzyl]-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): 0.8532553
• LogD (pH = 7.4): 2.6044505
• Log P: 3.2287347
• 摩尔折射率: 121.7766 cm^3
• 极化性: 47.51868 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: 4.34
• LOG S: -1.59
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6