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

• ChemBase编号: 705381
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1c(noc1C(C)C)CN1CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1noc(n1)C(C)C)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C22H26N4O3/c1-15(2)22-24-20(25-29-22)14-26-11-3-5-17(13-26)21(27)23-18-9-7-16(8-10-18)19-6-4-12-28-19/h4,6-10,12,15,17H,3,5,11,13-14H2,1-2H3,(H,23,27)
• InChIKey: HCGOAJICNCKPTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)phenyl]-1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-[4-(furan-2-yl)phenyl]-1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: N-[4-(2-furyl)phenyl]-1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.626707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.190527
• LogD (pH = 7.4): 3.9677167
• Log P: 3.9962826
• 摩尔折射率: 112.4019 cm^3
• 极化性: 43.17188 Å^3
• 极化表面积: 84.4 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: 3.24
• LOG S: -4.84
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 6