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

• ChemBase编号: 621732
• 分子式: C20H27ClN2O3S
• 平均质量: 410.95798
• 单一同位素质量: 410.14309141
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cc(Cl)cc(c1OC)OC
• InChI: InChI=1S/C20H27ClN2O3S/c1-25-19-10-17(21)9-16(20(19)26-2)12-22-5-6-23(18(13-22)3-7-24)11-15-4-8-27-14-15/h4,8-10,14,18,24H,3,5-7,11-13H2,1-2H3
• InChIKey: QULHZSMNHCCUPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(5-chloro-2,3-dimethoxybenzyl)-1-(3-thienylmethyl)-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): 0.7118252
• LogD (pH = 7.4): 2.4417558
• Log P: 2.9850042
• 摩尔折射率: 110.9283 cm^3
• 极化性: 43.157784 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -2.04
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6