2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 848741
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(nn(cc1)C)C1N(C(=O)Cc2nc(sc2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccn(n1)C)Cc1csc(n1)C
• InChI: InChI=1S/C15H20N4OS/c1-11-16-12(10-21-11)9-15(20)19-7-4-3-5-14(19)13-6-8-18(2)17-13/h6,8,10,14H,3-5,7,9H2,1-2H3
• InChIKey: DWDTZUCEMURIFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]ethanone
• 别名: 2-(1-methyl-1H-pyrazol-3-yl)-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7138444
• LogD (pH = 7.4): 1.7152214
• Log P: 1.7152389
• 摩尔折射率: 93.1394 cm^3
• 极化性: 31.421041 Å^3
• 极化表面积: 51.02 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: 0.86
• LOG S: -2.15
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3