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

• ChemBase编号: 589143
• 分子式: C20H34N4O2S
• 平均质量: 394.57456
• 单一同位素质量: 394.24024735
• SMILES: c1(ncc(s1)CN1CC(N(CC1)C1CCCCC1)CCO)N1CCOCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C20H34N4O2S/c25-11-6-18-15-22(7-8-24(18)17-4-2-1-3-5-17)16-19-14-21-20(27-19)23-9-12-26-13-10-23/h14,17-18,25H,1-13,15-16H2
• InChIKey: RIRAEERXKMBBCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.77661
• LogD (pH = 7.4): 0.8722213
• Log P: 2.355683
• 摩尔折射率: 110.4618 cm^3
• 极化性: 42.730347 Å^3
• 极化表面积: 52.07 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: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -1.96
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 6