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

• ChemBase编号: 597409
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: c1(sc(nn1)C)NC(=O)N1CCC(C(O)(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(O)(C)C)Nc1nnc(s1)C
• InChI: InChI=1S/C12H20N4O2S/c1-8-14-15-10(19-8)13-11(17)16-6-4-9(5-7-16)12(2,3)18/h9,18H,4-7H2,1-3H3,(H,13,15,17)
• InChIKey: UFYYWWGNEYZNJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.307153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3829278
• LogD (pH = 7.4): 0.38242492
• Log P: 0.38293564
• 摩尔折射率: 76.2356 cm^3
• 极化性: 27.9111 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: 0.18
• LOG S: -2.74
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2