3-[(2-oxopyrrolidin-1-yl)methyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide

• ChemBase编号: 685940
• 分子式: C13H19N5O2S
• 平均质量: 309.38726
• 单一同位素质量: 309.12594587
• SMILES: C(=O)(Nc1scnn1)N1CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CN1CCCC1=O)Nc1nncs1
• InChI: InChI=1S/C13H19N5O2S/c19-11-4-2-5-17(11)7-10-3-1-6-18(8-10)13(20)15-12-16-14-9-21-12/h9-10H,1-8H2,(H,15,16,20)
• InChIKey: GJCLWPVVOUZLFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.207001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2330887
• LogD (pH = 7.4): -0.23372327
• Log P: -0.23308022
• 摩尔折射率: 81.5324 cm^3
• 极化性: 29.728725 Å^3
• 极化表面积: 78.43 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: 1
• Log P: -0.66
• LOG S: -2.2
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3