1-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}cyclopropane-1-carboxamide

• ChemBase编号: 591395
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: C1(c2nc(no2)CC2CCN(CC2)CCC)(CC1)C(=O)N
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)C1(CC1)C(=O)N
• InChI: InChI=1S/C15H24N4O2/c1-2-7-19-8-3-11(4-9-19)10-12-17-14(21-18-12)15(5-6-15)13(16)20/h11H,2-10H2,1H3,(H2,16,20)
• InChIKey: PNIDIOCHEYDUFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}cyclopropane-1-carboxamide
• 别名: 1-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.289292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.78736
• LogD (pH = 7.4): -0.3408659
• Log P: 1.6690136
• 摩尔折射率: 80.7528 cm^3
• 极化性: 30.6042 Å^3
• 极化表面积: 85.25 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: 0.23
• LOG S: -2.84
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6