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

• ChemBase编号: 506401
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(noc1CN1C(CCNC(=O)C)CCCC1)c1ncccc1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H23N5O2/c1-13(23)18-10-8-14-6-3-5-11-22(14)12-16-20-17(21-24-16)15-7-2-4-9-19-15/h2,4,7,9,14H,3,5-6,8,10-12H2,1H3,(H,18,23)
• InChIKey: KKGRFHFZBFUKAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.415962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5935482
• LogD (pH = 7.4): 1.0502132
• Log P: 1.4081248
• 摩尔折射率: 101.4972 cm^3
• 极化性: 35.258076 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.78
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6