1-ethyl-N-[1-(furan-2-carbonyl)piperidin-4-yl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 789435
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NC1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)NC1CCN(CC1)C(=O)c1ccco1)C
• InChI: InChI=1S/C20H25N3O4/c1-4-23-14(3)12-13(2)17(20(23)26)18(24)21-15-7-9-22(10-8-15)19(25)16-6-5-11-27-16/h5-6,11-12,15H,4,7-10H2,1-3H3,(H,21,24)
• InChIKey: PBONPZIJWFTKHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[1-(furan-2-carbonyl)piperidin-4-yl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[1-(furan-2-carbonyl)piperidin-4-yl]-4,6-dimethyl-2-oxopyridine-3-carboxamide
• 别名: 1-ethyl-N-[1-(2-furoyl)piperidin-4-yl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.743254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2148774
• LogD (pH = 7.4): 0.21487796
• Log P: 0.214878
• 摩尔折射率: 103.3686 cm^3
• 极化性: 38.1787 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.75
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 4