1-(1-methyl-1H-pyrrole-2-carbonyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine

• ChemBase编号: 861598
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(noc1C1CCN(C(=O)c2n(ccc2)C)CC1)c1ccccc1
• Canonical SMILES: Cn1cccc1C(=O)N1CCC(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-22-11-5-8-16(22)19(24)23-12-9-15(10-13-23)18-20-17(21-25-18)14-6-3-2-4-7-14/h2-8,11,15H,9-10,12-13H2,1H3
• InChIKey: QVENABXLROGHMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrole-2-carbonyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC传统名: 1-(1-methylpyrrole-2-carbonyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9589868
• LogD (pH = 7.4): 2.9589868
• Log P: 2.9589868
• 摩尔折射率: 106.7269 cm^3
• 极化性: 36.093945 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.03
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3