2-[1-(3-methylbutyl)-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 629657
• 分子式: C21H31N3OS
• 平均质量: 373.55534
• 单一同位素质量: 373.21878363
• SMILES: n1c(csc1CN1CC(N(CC1)CCC(C)C)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C21H31N3OS/c1-17(2)8-10-24-12-11-23(14-19(24)9-13-25)15-21-22-20(16-26-21)18-6-4-3-5-7-18/h3-7,16-17,19,25H,8-15H2,1-2H3
• InChIKey: JIUKJZYANVENLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6833961
• LogD (pH = 7.4): 2.4329932
• Log P: 3.56734
• 摩尔折射率: 109.2005 cm^3
• 极化性: 44.12281 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 4.51
• LOG S: -2.94
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7