2-{1-[(6-methylpyridin-2-yl)methyl]-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 598495
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: c1(ncc(s1)CN1CC(N(Cc2nc(ccc2)C)CC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C23H28N4OS/c1-18-6-5-9-20(25-18)15-27-12-11-26(16-21(27)10-13-28)17-22-14-24-23(29-22)19-7-3-2-4-8-19/h2-9,14,21,28H,10-13,15-17H2,1H3
• InChIKey: JMENGZJEIACJJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-[(6-methyl-2-pyridinyl)methyl]-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6039887
• LogD (pH = 7.4): 2.3240829
• Log P: 2.7270322
• 摩尔折射率: 128.0978 cm^3
• 极化性: 46.52276 Å^3
• 极化表面积: 52.49 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: 3.22
• LOG S: -3.06
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7