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

• ChemBase编号: 613274
• 分子式: C11H18N4O2S
• 平均质量: 270.35122
• 单一同位素质量: 270.11504684
• SMILES: C(=O)(Nc1scnn1)N1CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)Nc1nncs1
• InChI: InChI=1S/C11H18N4O2S/c1-2-11(7-16)4-3-5-15(6-11)10(17)13-9-14-12-8-18-9/h8,16H,2-7H2,1H3,(H,13,14,17)
• InChIKey: IZBIYQOSNROPDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.206442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5411878
• LogD (pH = 7.4): 0.5405523
• Log P: 0.54119617
• 摩尔折射率: 71.583 cm^3
• 极化性: 26.163958 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: 0.02
• LOG S: -2.5
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3