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

• ChemBase编号: 439720
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(onc1C)CC1CCN(C(=O)Nc2ccc(c3occc3)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1onc(n1)C)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C20H22N4O3/c1-14-21-19(27-23-14)13-15-8-10-24(11-9-15)20(25)22-17-6-4-16(5-7-17)18-3-2-12-26-18/h2-7,12,15H,8-11,13H2,1H3,(H,22,25)
• InChIKey: BWFKUARHFAEDEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.051091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.166538
• LogD (pH = 7.4): 3.1665375
• Log P: 3.1665382
• 摩尔折射率: 102.9707 cm^3
• 极化性: 39.026703 Å^3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.09
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 4