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

• ChemBase编号: 402840
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: n1c(noc1C)CCN(C(=O)CCC1N(C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CCC(=O)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C15H26N4O2/c1-12-16-14(17-21-12)9-11-19(3)15(20)8-7-13-6-4-5-10-18(13)2/h13H,4-11H2,1-3H3
• InChIKey: PSAUMDCVILBWJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-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): -2.3315682
• LogD (pH = 7.4): -0.87545335
• Log P: 1.119327
• 摩尔折射率: 82.8344 cm^3
• 极化性: 31.324814 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: 0.47
• LOG S: -1.75
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6