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

• ChemBase编号: 578006
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: n1c(NC(=O)N2CCC(CC2)C(O)CC)snc1C
• Canonical SMILES: CCC(C1CCN(CC1)C(=O)Nc1snc(n1)C)O
• InChI: InChI=1S/C12H20N4O2S/c1-3-10(17)9-4-6-16(7-5-9)12(18)14-11-13-8(2)15-19-11/h9-10,17H,3-7H2,1-2H3,(H,13,14,15,18)
• InChIKey: GOLPRFFRAQAJFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.2354145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5844446
• LogD (pH = 7.4): 1.5838462
• Log P: 1.5844582
• 摩尔折射率: 75.9956 cm^3
• 极化性: 27.913876 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: 0.45
• LOG S: -1.66
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3