N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 474916
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(noc1Cc1ccccc1)CNC(=O)C1CN(C(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-14(2)23-10-6-9-16(13-23)19(24)20-12-17-21-18(25-22-17)11-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,20,24)
• InChIKey: UJCQFRPQFMOPAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1-isopropylpiperidine-3-carboxamide
• 别名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1-isopropyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.020328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8811285
• LogD (pH = 7.4): 0.4761111
• Log P: 2.618014
• 摩尔折射率: 98.0043 cm^3
• 极化性: 37.21259 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.35
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6