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

• ChemBase编号: 582546
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1c(onc1CCNC(=O)C1CCN(Cc2occc2)CC1)C1OCCC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H26N4O4/c24-18(14-6-9-23(10-7-14)13-15-3-1-11-25-15)20-8-5-17-21-19(27-22-17)16-4-2-12-26-16/h1,3,11,14,16H,2,4-10,12-13H2,(H,20,24)
• InChIKey: NHMDNNYWKUVSMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.814155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5540608
• LogD (pH = 7.4): 0.23728059
• Log P: 1.1981113
• 摩尔折射率: 99.7116 cm^3
• 极化性: 37.87263 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: -0.32
• LOG S: -2.97
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 7