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

• ChemBase编号: 851485
• 分子式: C20H27ClN2O3S
• 平均质量: 410.95798
• 单一同位素质量: 410.14309141
• SMILES: N1(C(CN(Cc2c(cc(c(c2)OC)OC)Cl)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cc(OC)c(cc1Cl)OC
• InChI: InChI=1S/C20H27ClN2O3S/c1-25-19-10-15(18(21)11-20(19)26-2)12-22-6-7-23(16(13-22)5-8-24)14-17-4-3-9-27-17/h3-4,9-11,16,24H,5-8,12-14H2,1-2H3
• InChIKey: BDYMYMULINOTSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5892747
• LogD (pH = 7.4): 2.359278
• Log P: 3.1174436
• 摩尔折射率: 110.7124 cm^3
• 极化性: 43.164032 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: -1.82
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6