N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-2-hydroxyacetamide

• ChemBase编号: 640729
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: N1(Cc2occc2)CC(CCNC(=O)CO)CCC1
• Canonical SMILES: OCC(=O)NCCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C14H22N2O3/c17-11-14(18)15-6-5-12-3-1-7-16(9-12)10-13-4-2-8-19-13/h2,4,8,12,17H,1,3,5-7,9-11H2,(H,15,18)
• InChIKey: RHMWNNCAYFQVGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-2-hydroxyacetamide
• IUPAC传统名: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-2-hydroxyacetamide
• 别名: N-{2-[1-(2-furylmethyl)piperidin-3-yl]ethyl}-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.622316
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.959625
• LogD (pH = 7.4): -1.2664186
• Log P: 0.092834994
• 摩尔折射率: 72.9384 cm^3
• 极化性: 28.248531 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.52
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6