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

• ChemBase编号: 549889
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: n1c(NC(=O)N2CCC(C(O)(C)C)CC2)snc1C
• Canonical SMILES: O=C(N1CCC(CC1)C(O)(C)C)Nc1snc(n1)C
• InChI: InChI=1S/C12H20N4O2S/c1-8-13-10(19-15-8)14-11(17)16-6-4-9(5-7-16)12(2,3)18/h9,18H,4-7H2,1-3H3,(H,13,14,15,17)
• InChIKey: RKILJRQMCUKHSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.235416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2461762
• LogD (pH = 7.4): 1.2455778
• Log P: 1.2461898
• 摩尔折射率: 76.1098 cm^3
• 极化性: 27.913876 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: 0.32
• LOG S: -2.86
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2