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

• ChemBase编号: 837060
• 分子式: C16H29ClN4OS
• 平均质量: 360.94566
• 单一同位素质量: 360.17506025
• SMILES: n1c(sc(c1Cl)CN1CC(N(CC(C)C)CC1)CCO)N(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C16H29ClN4OS/c1-12(2)9-21-7-6-20(10-13(21)5-8-22)11-14-15(17)18-16(23-14)19(3)4/h12-13,22H,5-11H2,1-4H3
• InChIKey: WOQMEYOTMWVGCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0062119854
• LogD (pH = 7.4): 1.7501047
• Log P: 2.8434381
• 摩尔折射率: 99.9834 cm^3
• 极化性: 38.08724 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -1.64
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5