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

• ChemBase编号: 522217
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2sc(nc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cnc(s1)C
• InChI: InChI=1S/C19H27N3OS/c1-15-5-3-4-6-17(15)12-22-9-8-21(13-18(22)7-10-23)14-19-11-20-16(2)24-19/h3-6,11,18,23H,7-10,12-14H2,1-2H3
• InChIKey: ZXDLQTOULQIVFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19955178
• LogD (pH = 7.4): 1.5722378
• Log P: 2.3435783
• 摩尔折射率: 100.5657 cm^3
• 极化性: 38.89329 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -1.21
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6