3-(hydroxymethyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide

• ChemBase编号: 569722
• 分子式: C9H14N4O2S
• 平均质量: 242.29806
• 单一同位素质量: 242.08374671
• SMILES: C(=O)(Nc1scnn1)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)Nc1nncs1
• InChI: InChI=1S/C9H14N4O2S/c14-5-7-2-1-3-13(4-7)9(15)11-8-12-10-6-16-8/h6-7,14H,1-5H2,(H,11,12,15)
• InChIKey: QTJVLQBDVLSWCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.206937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39573243
• LogD (pH = 7.4): -0.3963672
• Log P: -0.39572406
• 摩尔折射率: 62.6391 cm^3
• 极化性: 22.522837 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.03
• LOG S: -1.4
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2