5-tert-butyl-N-{[4-(piperidine-1-carbonyl)phenyl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 682734
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: o1c(nnc1NCc1ccc(C(=O)N2CCCCC2)cc1)C(C)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CNc1nnc(o1)C(C)(C)C)N1CCCCC1
• InChI: InChI=1S/C19H26N4O2/c1-19(2,3)17-21-22-18(25-17)20-13-14-7-9-15(10-8-14)16(24)23-11-5-4-6-12-23/h7-10H,4-6,11-13H2,1-3H3,(H,20,22)
• InChIKey: JJGXRKSHJSCADO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-N-{[4-(piperidine-1-carbonyl)phenyl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-tert-butyl-N-{[4-(piperidine-1-carbonyl)phenyl]methyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-tert-butyl-N-[4-(piperidin-1-ylcarbonyl)benzyl]-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 10.676479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9071414
• LogD (pH = 7.4): 2.9069283
• Log P: 2.9071465
• 摩尔折射率: 100.4202 cm^3
• 极化性: 36.614647 Å^3
• 极化表面积: 71.26 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: 1.82
• LOG S: -3.91
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5