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

• ChemBase编号: 650747
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: N1(C(CN(Cc2nccs2)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1nccs1
• InChI: InChI=1S/C19H27N3O3S/c1-24-17-9-15(10-18(11-17)25-2)12-22-6-5-21(13-16(22)3-7-23)14-19-20-4-8-26-19/h4,8-11,16,23H,3,5-7,12-14H2,1-2H3
• InChIKey: BZHQXAJZKGUJEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.25287804
• LogD (pH = 7.4): 1.1629639
• Log P: 1.3324767
• 摩尔折射率: 103.5531 cm^3
• 极化性: 40.41388 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: 2.13
• LOG S: -0.46
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 6