N-[2-(1-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-2-yl)ethyl]acetamide

• ChemBase编号: 706383
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(noc1c1ccc(cc1)C)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1noc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C19H26N4O2/c1-14-6-8-16(9-7-14)19-21-18(22-25-19)13-23-12-4-3-5-17(23)10-11-20-15(2)24/h6-9,17H,3-5,10-13H2,1-2H3,(H,20,24)
• InChIKey: DDHPQWWNNWEONO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-2-yl)ethyl]acetamide
• 别名: N-[2-(1-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-2-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.495462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.337775
• LogD (pH = 7.4): 2.634697
• Log P: 2.7545857
• 摩尔折射率: 108.9415 cm^3
• 极化性: 37.8982 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 2.65
• LOG S: -3.96
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6