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

• ChemBase编号: 755423
• 分子式: C10H16N4O2S
• 平均质量: 256.32464
• 单一同位素质量: 256.09939677
• SMILES: n1c(NC(=O)N2CC(O)(CCC2)C)snc1C
• Canonical SMILES: O=C(N1CCCC(C1)(C)O)Nc1snc(n1)C
• InChI: InChI=1S/C10H16N4O2S/c1-7-11-8(17-13-7)12-9(15)14-5-3-4-10(2,16)6-14/h16H,3-6H2,1-2H3,(H,11,12,13,15)
• InChIKey: AAVSGBPNWVVPIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.230327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8098854
• LogD (pH = 7.4): 0.8092799
• Log P: 0.8098991
• 摩尔折射率: 66.6522 cm^3
• 极化性: 24.268078 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.53
• LOG S: -1.52
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 1