4-cyclopentyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 549818
• 分子式: C13H19N5O2S
• 平均质量: 309.38726
• 单一同位素质量: 309.12594587
• SMILES: n1c(NC(=O)N2CC(=O)N(CC2)C2CCCC2)snc1C
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCC1)Nc1snc(n1)C
• InChI: InChI=1S/C13H19N5O2S/c1-9-14-12(21-16-9)15-13(20)17-6-7-18(11(19)8-17)10-4-2-3-5-10/h10H,2-8H2,1H3,(H,14,15,16,20)
• InChIKey: HNXYXMOYTKKGGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.216065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2172827
• LogD (pH = 7.4): 1.2166568
• Log P: 1.2172966
• 摩尔折射率: 80.6549 cm^3
• 极化性: 29.654486 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 1.74
• LOG S: -2.94
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2