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

• ChemBase编号: 489591
• 分子式: C13H23N3OS
• 平均质量: 269.40622
• 单一同位素质量: 269.15618337
• SMILES: c1(sc(nc1C)C)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1sc(nc1C)C
• InChI: InChI=1S/C13H23N3OS/c1-10-13(18-11(2)14-10)9-16-6-5-15(3)12(8-16)4-7-17/h12,17H,4-9H2,1-3H3
• InChIKey: LTGUWMFENGJQDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3597243
• LogD (pH = 7.4): -0.5854896
• Log P: 0.23705406
• 摩尔折射率: 75.5034 cm^3
• 极化性: 29.298708 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -0.38
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4