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

• ChemBase编号: 328092
• 分子式: C22H32N4O2S
• 平均质量: 416.58008
• 单一同位素质量: 416.22459728
• SMILES: c1(ncc(s1)CN1CC(N(Cc2ccc(cc2)C)CC1)CCO)N1CCOCC1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C22H32N4O2S/c1-18-2-4-19(5-3-18)15-26-8-7-24(16-20(26)6-11-27)17-21-14-23-22(29-21)25-9-12-28-13-10-25/h2-5,14,20,27H,6-13,15-17H2,1H3
• InChIKey: JFTQDJZGLSNDMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.40831122
• LogD (pH = 7.4): 2.1613748
• Log P: 2.794307
• 摩尔折射率: 119.1014 cm^3
• 极化性: 45.597202 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: 3.03
• LOG S: -2.4
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 7