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

• ChemBase编号: 474868
• 分子式: C17H32N4OS
• 平均质量: 340.52718
• 单一同位素质量: 340.22968266
• SMILES: c1(ncc(s1)CN1CC(N(CCC(C)C)CC1)CCO)N(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C17H32N4OS/c1-14(2)5-7-21-9-8-20(12-15(21)6-10-22)13-16-11-18-17(23-16)19(3)4/h11,14-15,22H,5-10,12-13H2,1-4H3
• InChIKey: IJRUJIKYCYGVRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(3-methylbutyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(3-methylbutyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(3-methylbutyl)-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): -0.58982915
• LogD (pH = 7.4): 1.1351503
• Log P: 2.385831
• 摩尔折射率: 98.7953 cm^3
• 极化性: 37.95868 Å^3
• 极化表面积: 42.84 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: 3.17
• LOG S: -1.77
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6