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

• ChemBase编号: 552506
• 分子式: C16H25N3OS2
• 平均质量: 339.5192
• 单一同位素质量: 339.14390444
• SMILES: c1(c(nc(s1)C)C)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1sc(nc1C)C)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C16H25N3OS2/c1-11-15(22-12(2)17-11)16(20)18-13-3-7-19(8-4-13)14-5-9-21-10-6-14/h13-14H,3-10H2,1-2H3,(H,18,20)
• InChIKey: FCPHZXOGJZNMNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.064589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3652053
• LogD (pH = 7.4): -0.9613733
• Log P: 0.97269565
• 摩尔折射率: 93.962 cm^3
• 极化性: 36.031826 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 1.41
• LOG S: -2.88
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3