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

• ChemBase编号: 689220
• 分子式: C17H30N4OS
• 平均质量: 338.5113
• 单一同位素质量: 338.2140326
• SMILES: c1(ncc(s1)CN1CC(N(CC=C(C)C)CC1)CCO)N(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C17H30N4OS/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/h5,11,15,22H,6-10,12-13H2,1-4H3
• InChIKey: DEMFCQYHTRYOOH-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-methylbut-2-en-1-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22225113
• LogD (pH = 7.4): 1.5259582
• Log P: 2.1361592
• 摩尔折射率: 99.4913 cm^3
• 极化性: 37.716496 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: 2.8
• LOG S: -1.9
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6