N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-(oxan-4-yl)piperidine-4-carboxamide

• ChemBase编号: 591391
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: n1c(onc1CC(C)C)C(NC(=O)C1CCN(CC1)C1CCOCC1)C
• Canonical SMILES: CC(c1onc(n1)CC(C)C)NC(=O)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H32N4O3/c1-13(2)12-17-21-19(26-22-17)14(3)20-18(24)15-4-8-23(9-5-15)16-6-10-25-11-7-16/h13-16H,4-12H2,1-3H3,(H,20,24)
• InChIKey: ZJHDDFWENAGJFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-(oxan-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-(oxan-4-yl)piperidine-4-carboxamide
• 别名: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.650437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8160943
• LogD (pH = 7.4): -0.570656
• Log P: 1.7215441
• 摩尔折射率: 101.0149 cm^3
• 极化性: 38.662018 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.29
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6