1-cyclopropanecarbonyl-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 564442
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: n1c(noc1CCOC)CNC(=O)C1CCN(C(=O)C2CC2)CC1
• Canonical SMILES: COCCc1onc(n1)CNC(=O)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C16H24N4O4/c1-23-9-6-14-18-13(19-24-14)10-17-15(21)11-4-7-20(8-5-11)16(22)12-2-3-12/h11-12H,2-10H2,1H3,(H,17,21)
• InChIKey: NAEKDOWVIBMZGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.769367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.104837164
• LogD (pH = 7.4): -0.10483853
• Log P: -0.10483683
• 摩尔折射率: 87.0922 cm^3
• 极化性: 32.917995 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.13
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7