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

• ChemBase编号: 372776
• 分子式: C25H31N3O2S
• 平均质量: 437.59754
• 单一同位素质量: 437.21369825
• SMILES: c1(ncc(s1)CN1CC(N(Cc2ccc(cc2)OCC)CC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C25H31N3O2S/c1-2-30-23-10-8-20(9-11-23)17-28-14-13-27(18-22(28)12-15-29)19-24-16-26-25(31-24)21-6-4-3-5-7-21/h3-11,16,22,29H,2,12-15,17-19H2,1H3
• InChIKey: ZMNCFUGXZWTEJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 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): 1.6054342
• LogD (pH = 7.4): 3.3471267
• Log P: 3.9309993
• 摩尔折射率: 137.3972 cm^3
• 极化性: 50.017002 Å^3
• 极化表面积: 48.83 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 4.67
• LOG S: -3.48
• 极化表面积: 48.83 Å^2