N-[4-(1H-imidazol-1-yl)phenyl]-4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 768766
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1c(noc1C1CCN(C(=O)Nc2ccc(n3cncc3)cc2)CC1)C(C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)C(C)C)Nc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C20H24N6O2/c1-14(2)18-23-19(28-24-18)15-7-10-25(11-8-15)20(27)22-16-3-5-17(6-4-16)26-12-9-21-13-26/h3-6,9,12-15H,7-8,10-11H2,1-2H3,(H,22,27)
• InChIKey: WXWPWJCFHFXKFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-imidazol-1-yl)phenyl]-4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: N-[4-(imidazol-1-yl)phenyl]-4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
• 别名: N-[4-(1H-imidazol-1-yl)phenyl]-4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.810129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5795107
• LogD (pH = 7.4): 3.1135938
• Log P: 3.1494844
• 摩尔折射率: 118.0183 cm^3
• 极化性: 40.223354 Å^3
• 极化表面积: 89.08 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: 1.59
• LOG S: -3.33
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4