2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide

• ChemBase编号: 545098
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(NC(=O)C(N2CCC(c3ncc(cc3)C)(CC2)O)C)scnn1
• Canonical SMILES: O=C(C(N1CCC(CC1)(O)c1ccc(cn1)C)C)Nc1nncs1
• InChI: InChI=1S/C16H21N5O2S/c1-11-3-4-13(17-9-11)16(23)5-7-21(8-6-16)12(2)14(22)19-15-20-18-10-24-15/h3-4,9-10,12,23H,5-8H2,1-2H3,(H,19,20,22)
• InChIKey: UDIHUOFVSYNGJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
• IUPAC传统名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
• 别名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-1,3,4-thiadiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.176712
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.23515713
• LogD (pH = 7.4): 0.76453555
• Log P: 0.77841574
• 摩尔折射率: 94.3872 cm^3
• 极化性: 35.112167 Å^3
• 极化表面积: 91.24 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: 6
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.69
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 4