1-(furan-2-ylmethyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 634679
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: n1c(noc1COC)CNC(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: COCc1onc(n1)CNC(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C16H22N4O4/c1-22-11-15-18-14(19-24-15)9-17-16(21)12-4-6-20(7-5-12)10-13-3-2-8-23-13/h2-3,8,12H,4-7,9-11H2,1H3,(H,17,21)
• InChIKey: GRWGTFUSTDPKNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.399147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.294625
• LogD (pH = 7.4): -0.50329036
• Log P: 0.45754576
• 摩尔折射率: 87.7259 cm^3
• 极化性: 33.09737 Å^3
• 极化表面积: 93.63 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: 7
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.67
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 7