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

• ChemBase编号: 518775
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3C)CC2)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCN(CC1)Cc1ncccc1C)C
• InChI: InChI=1S/C17H22N4O2S/c1-12-5-4-6-18-14(12)11-20-7-9-21(10-8-20)16(22)15-13(2)19-17(23-3)24-15/h4-6H,7-11H2,1-3H3
• InChIKey: RSUSGKAKKKAPJF-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)methyl]piperazine
• IUPAC传统名: 1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4600393
• LogD (pH = 7.4): 1.6658473
• Log P: 1.6692328
• 摩尔折射率: 93.4751 cm^3
• 极化性: 35.741264 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 0.3
• LOG S: -1.99
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4