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

• ChemBase编号: 772211
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c(noc1CCn1c(=O)cccc1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)CCn1ccccc1=O
• InChI: InChI=1S/C16H22N4O2/c1-19-9-5-13(6-10-19)12-14-17-15(22-18-14)7-11-20-8-3-2-4-16(20)21/h2-4,8,13H,5-7,9-12H2,1H3
• InChIKey: IZTBJIUXIZRFIM-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)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)pyridin-2-one
• 别名: 1-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6814456
• LogD (pH = 7.4): 0.027920673
• Log P: 1.4875957
• 摩尔折射率: 87.1229 cm^3
• 极化性: 31.948874 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: 0.54
• LOG S: -1.87
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5