4-methyl-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 860595
• 分子式: C14H24N4OS
• 平均质量: 296.43156
• 单一同位素质量: 296.16708241
• SMILES: c1(c(nns1)C)C(=O)NCC1CN(CC(C)C)CCC1
• Canonical SMILES: CC(CN1CCCC(C1)CNC(=O)c1snnc1C)C
• InChI: InChI=1S/C14H24N4OS/c1-10(2)8-18-6-4-5-12(9-18)7-15-14(19)13-11(3)16-17-20-13/h10,12H,4-9H2,1-3H3,(H,15,19)
• InChIKey: LHUHUMUCCUWVEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}-1,2,3-thiadiazole-5-carboxamide
• 别名: N-[(1-isobutylpiperidin-3-yl)methyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.5676365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7400979
• LogD (pH = 7.4): -0.5558501
• Log P: 1.4128667
• 摩尔折射率: 82.6212 cm^3
• 极化性: 31.106554 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.18
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5