1-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)azepan-2-one

• ChemBase编号: 712388
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1c(noc1CCN1C(=O)CCCCC1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)CCN1CCCCCC1=O
• InChI: InChI=1S/C17H28N4O2/c1-20-10-6-14(7-11-20)13-15-18-16(23-19-15)8-12-21-9-4-2-3-5-17(21)22/h14H,2-13H2,1H3
• InChIKey: QMBMYBXLCXAOMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)azepan-2-one
• IUPAC传统名: 1-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)azepan-2-one
• 别名: 1-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)azepan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6239592
• LogD (pH = 7.4): 0.08540683
• Log P: 1.5450829
• 摩尔折射率: 90.5375 cm^3
• 极化性: 34.27544 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: 1.46
• LOG S: -2.78
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5