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

• ChemBase编号: 499543
• 分子式: C10H16N4O2S
• 平均质量: 256.32464
• 单一同位素质量: 256.09939677
• SMILES: n1c(NC(=O)N2CC(CO)CCC2)snc1C
• Canonical SMILES: OCC1CCCN(C1)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C10H16N4O2S/c1-7-11-9(17-13-7)12-10(16)14-4-2-3-8(5-14)6-15/h8,15H,2-6H2,1H3,(H,11,12,13,16)
• InChIKey: NRCFIOBQDBDYNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.234822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72605866
• LogD (pH = 7.4): 0.72545946
• Log P: 0.72607225
• 摩尔折射率: 66.954 cm^3
• 极化性: 24.268076 Å^3
• 极化表面积: 78.35 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: 2
• Log P: -0.39
• LOG S: -2.05
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2