N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 384727
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c[nH]c(=O)cc1)C(=O)NCCC1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)NCCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H23N3O3/c22-17-6-5-15(11-20-17)18(23)19-8-7-14-3-1-9-21(12-14)13-16-4-2-10-24-16/h2,4-6,10-11,14H,1,3,7-9,12-13H2,(H,19,23)(H,20,22)
• InChIKey: OUKOFIBKJAWIQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-{2-[1-(2-furylmethyl)piperidin-3-yl]ethyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.594259
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4669385
• LogD (pH = 7.4): -0.7738797
• Log P: 0.47509828
• 摩尔折射率: 92.637 cm^3
• 极化性: 34.987114 Å^3
• 极化表面积: 74.58 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: 0.06
• LOG S: -2.96
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 6