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

• ChemBase编号: 447163
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: n1c(noc1C)CN(C(=O)C1CCN(CC1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C)C)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C14H24N4O2/c1-10(2)18-7-5-12(6-8-18)14(19)17(4)9-13-15-11(3)20-16-13/h10,12H,5-9H2,1-4H3
• InChIKey: UNFVZBWBMYFPBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5242188
• LogD (pH = 7.4): -1.028001
• Log P: 0.90154403
• 摩尔折射率: 78.3331 cm^3
• 极化性: 29.48909 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.6
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4