1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 375669
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(C(=O)N2CCN(c3ncccc3C)CC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCN(CC1)c1ncccc1C)C
• InChI: InChI=1S/C17H22N4OS/c1-4-14-15(23-13(3)19-14)17(22)21-10-8-20(9-11-21)16-12(2)6-5-7-18-16/h5-7H,4,8-11H2,1-3H3
• InChIKey: NPRNYEDFBZVNKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-4-(3-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4866621
• LogD (pH = 7.4): 2.5308194
• Log P: 2.6458874
• 摩尔折射率: 93.3278 cm^3
• 极化性: 34.570923 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.51
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3