2-(dimethyl-1,3-thiazol-5-yl)-N-[1-(thian-4-yl)piperidin-4-yl]acetamide

• ChemBase编号: 690143
• 分子式: C17H27N3OS2
• 平均质量: 353.54578
• 单一同位素质量: 353.1595545
• SMILES: c1(sc(nc1C)C)CC(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C17H27N3OS2/c1-12-16(23-13(2)18-12)11-17(21)19-14-3-7-20(8-4-14)15-5-9-22-10-6-15/h14-15H,3-11H2,1-2H3,(H,19,21)
• InChIKey: AAVKDSCEKVFHOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[1-(thian-4-yl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[1-(thian-4-yl)piperidin-4-yl]acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.527542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4121082
• LogD (pH = 7.4): -1.0640563
• Log P: 0.952861
• 摩尔折射率: 98.0134 cm^3
• 极化性: 38.063732 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.12
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4