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

• ChemBase编号: 842549
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(C(=O)N2CCN(c3ncccc3C)CC2)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCN(CC1)c1ncccc1C)C
• InChI: InChI=1S/C16H20N4O2S/c1-11-5-4-6-17-14(11)19-7-9-20(10-8-19)15(21)13-12(2)18-16(22-3)23-13/h4-6H,7-10H2,1-3H3
• InChIKey: UQVDGLSKAHWFHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1897168
• LogD (pH = 7.4): 2.2337985
• Log P: 2.3488657
• 摩尔折射率: 90.1967 cm^3
• 极化性: 33.537315 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.16
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3