4-hydroxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide

• ChemBase编号: 346320
• 分子式: C9H14N4O2S
• 平均质量: 242.29806
• 单一同位素质量: 242.08374671
• SMILES: c1(sc(nn1)C)NC(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C9H14N4O2S/c1-6-11-12-8(16-6)10-9(15)13-4-2-7(14)3-5-13/h7,14H,2-5H2,1H3,(H,10,12,15)
• InChIKey: ZVSJANQRXPNPQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.306866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7748246
• LogD (pH = 7.4): -0.77532786
• Log P: -0.7748168
• 摩尔折射率: 62.3606 cm^3
• 极化性: 22.446993 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.15
• LOG S: -1.3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 1