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

• ChemBase编号: 461160
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: n1c(onc1C)CN(C(=O)CCC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N(Cc1onc(n1)C)C
• InChI: InChI=1S/C14H24N4O2/c1-11-15-13(20-16-11)10-18(3)14(19)7-6-12-5-4-8-17(2)9-12/h12H,4-10H2,1-3H3
• InChIKey: NDUXTHUBHWHLCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-methyl-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): -2.4894366
• LogD (pH = 7.4): -0.8704688
• Log P: 0.8259829
• 摩尔折射率: 78.2648 cm^3
• 极化性: 29.488699 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: 0.18
• LOG S: -2.71
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5