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

• ChemBase编号: 384506
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: c1(ncc(s1)CN1CC(N(CC1)C)CCO)N1CCOCC1
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C15H26N4O2S/c1-17-3-4-18(11-13(17)2-7-20)12-14-10-16-15(22-14)19-5-8-21-9-6-19/h10,13,20H,2-9,11-12H2,1H3
• InChIKey: ROEJFSUPCOBXGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7567617
• LogD (pH = 7.4): -0.017583095
• Log P: 0.5564126
• 摩尔折射率: 89.4476 cm^3
• 极化性: 34.269066 Å^3
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -0.4
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 5