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

• ChemBase编号: 689178
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C17H22N4OS/c1-3-5-15-19-14(12-23-15)17(22)21-10-8-20(9-11-21)16-13(2)6-4-7-18-16/h4,6-7,12H,3,5,8-11H2,1-2H3
• InChIKey: PCSXRQDBMLUZTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-2-yl)-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazine
• IUPAC传统名: 1-(3-methylpyridin-2-yl)-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazine
• 别名: 1-(3-methyl-2-pyridinyl)-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): 2.053346
• LogD (pH = 7.4): 3.0974298
• Log P: 3.2124968
• 摩尔折射率: 93.1812 cm^3
• 极化性: 34.64866 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.58
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4