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

• ChemBase编号: 771610
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: c1(ncc(s1)CN1CC(N(CC1)C1CCCC1)CCO)N1CCOCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C19H32N4O2S/c24-10-5-17-14-21(6-7-23(17)16-3-1-2-4-16)15-18-13-20-19(26-18)22-8-11-25-12-9-22/h13,16-17,24H,1-12,14-15H2
• InChIKey: YBUQZFSUBMECOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-4-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclopentyl-4-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-yl)ethanol
• 别名: 2-(1-cyclopentyl-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): -1.0835445
• LogD (pH = 7.4): 0.6346765
• Log P: 1.9111145
• 摩尔折射率: 105.8608 cm^3
• 极化性: 40.892715 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: 2.13
• LOG S: -1.63
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 6