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

• ChemBase编号: 585233
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1c(onc1CCNC(=O)C1CCN(CC1)C(C)C)C1OCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H28N4O3/c1-12(2)21-9-6-13(7-10-21)16(22)18-8-5-15-19-17(24-20-15)14-4-3-11-23-14/h12-14H,3-11H2,1-2H3,(H,18,22)
• InChIKey: AROVPSJBZQQKGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}piperidine-4-carboxamide
• 别名: 1-isopropyl-N-{2-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.23916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2974539
• LogD (pH = 7.4): -0.88525575
• Log P: 1.1769528
• 摩尔折射率: 91.8755 cm^3
• 极化性: 35.06867 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: -0.04
• LOG S: -2.93
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6