N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 794886
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: n1c(noc1CC)CN(C(=O)CCC1N(C)CCCC1)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)CCC1CCCCN1C)C
• InChI: InChI=1S/C15H26N4O2/c1-4-14-16-13(17-21-14)11-19(3)15(20)9-8-12-7-5-6-10-18(12)2/h12H,4-11H2,1-3H3
• InChIKey: RNVVOADDMGZFRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8733788
• LogD (pH = 7.4): -0.41726372
• Log P: 1.5775166
• 摩尔折射率: 82.7619 cm^3
• 极化性: 31.323698 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.16
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6