1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 617407
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C16H20N4O2S/c1-3-12-14(23-19-18-12)15(21)20-8-6-16(22,7-9-20)13-5-4-11(2)10-17-13/h4-5,10,22H,3,6-9H2,1-2H3
• InChIKey: HWNJHYKJSZUEAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.39756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3536319
• LogD (pH = 7.4): 1.4704885
• Log P: 1.472222
• 摩尔折射率: 88.9691 cm^3
• 极化性: 33.325966 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.2
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3