2-propyl-N-[1-(thian-4-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 476432
• 分子式: C17H27N3OS2
• 平均质量: 353.54578
• 单一同位素质量: 353.1595545
• SMILES: c1(nc(sc1)CCC)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C17H27N3OS2/c1-2-3-16-19-15(12-23-16)17(21)18-13-4-8-20(9-5-13)14-6-10-22-11-7-14/h12-14H,2-11H2,1H3,(H,18,21)
• InChIKey: ALFXGGDZCLDBEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-propyl-N-[1-(thian-4-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-propyl-N-[1-(thian-4-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-propyl-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.732653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0915548
• LogD (pH = 7.4): 0.3251599
• Log P: 2.239841
• 摩尔折射率: 98.4423 cm^3
• 极化性: 37.947372 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.49
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5