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

• ChemBase编号: 818094
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(noc1CCNC(=O)CCC1N(C)CCCC1)c1ccccc1
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-23-14-6-5-9-16(23)10-11-17(24)20-13-12-18-21-19(22-25-18)15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-14H2,1H3,(H,20,24)
• InChIKey: KKWMAADREHDFLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7641908
• LogD (pH = 7.4): 0.61168
• Log P: 2.7270796
• 摩尔折射率: 108.7244 cm^3
• 极化性: 37.975826 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.624232

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.99
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7