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

• ChemBase编号: 327537
• 分子式: C19H34N4O2S
• 平均质量: 382.56386
• 单一同位素质量: 382.24024735
• SMILES: c1(ncc(s1)CN1CC(N(CC(C)(C)C)CC1)CCO)N1CCOCC1
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C19H34N4O2S/c1-19(2,3)15-23-6-5-21(13-16(23)4-9-24)14-17-12-20-18(26-17)22-7-10-25-11-8-22/h12,16,24H,4-11,13-15H2,1-3H3
• InChIKey: XBZZTDAUGNVEBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6453016
• LogD (pH = 7.4): 1.1157566
• Log P: 2.1787167
• 摩尔折射率: 107.5899 cm^3
• 极化性: 41.615543 Å^3
• 极化表面积: 52.07 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: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -1.25
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 7