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

• ChemBase编号: 522139
• 分子式: C21H31N3OS
• 平均质量: 373.55534
• 单一同位素质量: 373.21878363
• SMILES: n1c(csc1CN1CC(N(Cc2ccc(cc2)C)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C21H31N3OS/c1-16(2)20-15-26-21(22-20)14-23-9-10-24(19(13-23)8-11-25)12-18-6-4-17(3)5-7-18/h4-7,15-16,19,25H,8-14H2,1-3H3
• InChIKey: VMABZOBXPWMPLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3334494
• LogD (pH = 7.4): 3.0450447
• Log P: 3.536133
• 摩尔折射率: 109.4608 cm^3
• 极化性: 42.577454 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -2.92
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6