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

• ChemBase编号: 426525
• 分子式: C11H18N4O2S
• 平均质量: 270.35122
• 单一同位素质量: 270.11504684
• SMILES: n1c(NC(=O)N2CC(CO)(CCC2)C)snc1C
• Canonical SMILES: OCC1(C)CCCN(C1)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C11H18N4O2S/c1-8-12-9(18-14-8)13-10(17)15-5-3-4-11(2,6-15)7-16/h16H,3-7H2,1-2H3,(H,12,13,14,17)
• InChIKey: BVEASQMEANFVLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.234339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.260834
• LogD (pH = 7.4): 1.2602341
• Log P: 1.2608476
• 摩尔折射率: 71.2969 cm^3
• 极化性: 26.089634 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.13
• LOG S: -2.6
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2