3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 489491
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1c(onc1C)CN1CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)Cc1onc(n1)C
• InChI: InChI=1S/C16H26N4O2/c1-13-17-15(22-18-13)12-19-8-4-5-14(11-19)6-7-16(21)20-9-2-3-10-20/h14H,2-12H2,1H3
• InChIKey: VRYMICOSPZTUJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.39720777
• LogD (pH = 7.4): 1.0276147
• Log P: 1.2010564
• 摩尔折射率: 85.8058 cm^3
• 极化性: 32.43916 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.37
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5