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

• ChemBase编号: 567041
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(nc(on1)CCNC(=O)CN1CC(O)CCC1)c1ncccc1
• Canonical SMILES: OC1CCCN(C1)CC(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H21N5O3/c22-12-4-3-9-21(10-12)11-14(23)18-8-6-15-19-16(20-24-15)13-5-1-2-7-17-13/h1-2,5,7,12,22H,3-4,6,8-11H2,(H,18,23)
• InChIKey: IURUHFPHONLEJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6290045
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3599954
• LogD (pH = 7.4): 0.10646922
• Log P: 0.30316156
• 摩尔折射率: 98.4324 cm^3
• 极化性: 34.065937 Å^3
• 极化表面积: 104.38 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: 7
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.19
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 6