1-{1-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]azetidin-3-yl}piperidine

• ChemBase编号: 843201
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: c1(nnc(o1)COC)C(=O)N1CC(C1)N1CCCCC1
• Canonical SMILES: COCc1nnc(o1)C(=O)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C13H20N4O3/c1-19-9-11-14-15-12(20-11)13(18)17-7-10(8-17)16-5-3-2-4-6-16/h10H,2-9H2,1H3
• InChIKey: BFFYRVAREUQARV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]azetidin-3-yl}piperidine
• IUPAC传统名: 1-{1-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]azetidin-3-yl}piperidine
• 别名: 1-(1-{[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]carbonyl}azetidin-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2434437
• LogD (pH = 7.4): -0.8312883
• Log P: -0.6635812
• 摩尔折射率: 74.089 cm^3
• 极化性: 27.555254 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.21
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4