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

• ChemBase编号: 588886
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: n1c(noc1CCNC(=O)C1CN(Cc2occc2)CCC1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H24N4O4/c1-23-12-15-19-16(25-20-15)6-7-18-17(22)13-4-2-8-21(10-13)11-14-5-3-9-24-14/h3,5,9,13H,2,4,6-8,10-12H2,1H3,(H,18,22)
• InChIKey: PTEVNAZAWGZSFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.734433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1853323
• LogD (pH = 7.4): -0.41748595
• Log P: 0.79426575
• 摩尔折射率: 92.2713 cm^3
• 极化性: 34.92661 Å^3
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.0
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 8