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

• ChemBase编号: 422081
• 分子式: C15H28N4OS
• 平均质量: 312.47402
• 单一同位素质量: 312.19838254
• SMILES: c1(ncc(s1)CN1CC(N(CC1)C(C)C)CCO)N(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C15H28N4OS/c1-12(2)19-7-6-18(10-13(19)5-8-20)11-14-9-16-15(21-14)17(3)4/h9,12-13,20H,5-8,10-11H2,1-4H3
• InChIKey: UYTDXMWFZYPYNR-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-(propan-2-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-isopropylpiperazin-2-yl)ethanol
• 别名: 2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-isopropyl-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1388671
• LogD (pH = 7.4): 0.63494265
• Log P: 1.548296
• 摩尔折射率: 89.5405 cm^3
• 极化性: 34.279064 Å^3
• 极化表面积: 42.84 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: 2.03
• LOG S: -0.98
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4