1-[(3-methylpyridin-2-yl)methyl]-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazine

• ChemBase编号: 382694
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C18H24N4OS/c1-3-5-17-20-16(13-24-17)18(23)22-10-8-21(9-11-22)12-15-14(2)6-4-7-19-15/h4,6-7,13H,3,5,8-12H2,1-2H3
• InChIKey: NESDSXSLWOCDFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazine
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-[(2-propyl-1,3-thiazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1860628
• LogD (pH = 7.4): 2.526201
• Log P: 2.532864
• 摩尔折射率: 96.4596 cm^3
• 极化性: 36.862846 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -1.09
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5