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

• ChemBase编号: 642235
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: n1c(NC(=O)N2CCC(C(C(C)C)O)CC2)snc1C
• Canonical SMILES: CC(C(C1CCN(CC1)C(=O)Nc1snc(n1)C)O)C
• InChI: InChI=1S/C13H22N4O2S/c1-8(2)11(18)10-4-6-17(7-5-10)13(19)15-12-14-9(3)16-20-12/h8,10-11,18H,4-7H2,1-3H3,(H,14,15,16,19)
• InChIKey: KZTNUPXQFXKJDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.235409
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9653453
• LogD (pH = 7.4): 1.9647468
• Log P: 1.9653589
• 摩尔折射率: 80.4672 cm^3
• 极化性: 29.740396 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: 0.85
• LOG S: -2.1
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3