2-{4-[(3,4-dimethoxypyridin-2-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 704208
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: N1(C(CN(Cc2c(c(ccn2)OC)OC)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1nccc(c1OC)OC
• InChI: InChI=1S/C19H27N3O3S/c1-24-18-5-7-20-17(19(18)25-2)14-21-8-9-22(15(12-21)6-10-23)13-16-4-3-11-26-16/h3-5,7,11,15,23H,6,8-10,12-14H2,1-2H3
• InChIKey: ZPMQFWKZWNVEBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,4-dimethoxypyridin-2-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,4-dimethoxypyridin-2-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(2-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1042585
• LogD (pH = 7.4): 0.77846396
• Log P: 1.3771983
• 摩尔折射率: 103.2285 cm^3
• 极化性: 40.39298 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.5
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 8