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

• ChemBase编号: 464509
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: n1c(onc1C)CN(C(=O)CCC1CN(CCC1)C)CC
• Canonical SMILES: CCN(C(=O)CCC1CCCN(C1)C)Cc1onc(n1)C
• InChI: InChI=1S/C15H26N4O2/c1-4-19(11-14-16-12(2)17-21-14)15(20)8-7-13-6-5-9-18(3)10-13/h13H,4-11H2,1-3H3
• InChIKey: XYMAYOICALHOOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1396527
• LogD (pH = 7.4): -0.5206847
• Log P: 1.175767
• 摩尔折射率: 83.0134 cm^3
• 极化性: 31.323555 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: 0.71
• LOG S: -1.95
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6