4-(1-hydroxyethyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 464825
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: n1c(NC(=O)N2CCC(CC2)C(O)C)snc1c1ccccc1
• Canonical SMILES: CC(C1CCN(CC1)C(=O)Nc1snc(n1)c1ccccc1)O
• InChI: InChI=1S/C16H20N4O2S/c1-11(21)12-7-9-20(10-8-12)16(22)18-15-17-14(19-23-15)13-5-3-2-4-6-13/h2-6,11-12,21H,7-10H2,1H3,(H,17,18,19,22)
• InChIKey: JUBKLLVBYOLAPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-hydroxyethyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(1-hydroxyethyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• 别名: 4-(1-hydroxyethyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.22023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9345798
• LogD (pH = 7.4): 2.9339552
• Log P: 2.934589
• 摩尔折射率: 102.2583 cm^3
• 极化性: 34.509052 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.92
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3