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

• ChemBase编号: 863430
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1c(onc1CCN(C(=O)CCC1N(C)CCCC1)C)C1CC1
• Canonical SMILES: CN1CCCCC1CCC(=O)N(CCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C17H28N4O2/c1-20-11-4-3-5-14(20)8-9-16(22)21(2)12-10-15-18-17(23-19-15)13-6-7-13/h13-14H,3-12H2,1-2H3
• InChIKey: IOOUFURKYNFGPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6163713
• LogD (pH = 7.4): -0.16025619
• Log P: 1.8345242
• 摩尔折射率: 90.2336 cm^3
• 极化性: 34.27557 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: -1.92
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7