1-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 726211
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)N2CCC(C(=O)NCc3occc3)CC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC(CC1)C(=O)NCc1ccco1
• InChI: InChI=1S/C19H23N3O4/c1-2-21-8-7-15(12-17(21)23)19(25)22-9-5-14(6-10-22)18(24)20-13-16-4-3-11-26-16/h3-4,7-8,11-12,14H,2,5-6,9-10,13H2,1H3,(H,20,24)
• InChIKey: FBRZESSMDNFCGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(1-ethyl-2-oxopyridine-4-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[(1-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-N-(2-furylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.528843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.052627932
• LogD (pH = 7.4): -0.05262713
• Log P: -0.052626833
• 摩尔折射率: 97.4097 cm^3
• 极化性: 36.546074 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.76
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 5