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

• ChemBase编号: 669882
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1c(noc1CCNC(=O)C1CCN(Cc2occc2)CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C18H26N4O3/c1-13(2)17-20-16(25-21-17)5-8-19-18(23)14-6-9-22(10-7-14)12-15-4-3-11-24-15/h3-4,11,13-14H,5-10,12H2,1-2H3,(H,19,23)
• InChIKey: XBHUMCIRROTAPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.905828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6886448
• LogD (pH = 7.4): 1.1026967
• Log P: 2.0635273
• 摩尔折射率: 95.1733 cm^3
• 极化性: 35.956375 Å^3
• 极化表面积: 84.4 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: 0.88
• LOG S: -2.48
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 7