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

• ChemBase编号: 779124
• 分子式: C21H30N2O3S
• 平均质量: 390.5395
• 单一同位素质量: 390.19771383
• SMILES: N1(C(CN(Cc2sc(cc2)C)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1ccc(s1)C
• InChI: InChI=1S/C21H30N2O3S/c1-16-4-5-21(27-16)15-22-7-8-23(18(14-22)6-9-24)13-17-10-19(25-2)12-20(11-17)26-3/h4-5,10-12,18,24H,6-9,13-15H2,1-3H3
• InChIKey: QPHQMUBAXZYPCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 110.9639 cm^3
• 极化性: 43.040215 Å^3
• 极化表面积: 45.17 Å^2
• 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): 0.439575
• LogD (pH = 7.4): 2.211492
• Log P: 3.1592598

Provided by Chembridge

• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.93
• LOG S: -1.54