1-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 765791
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCC(C(=O)NCc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cc(C)c([nH]c1=O)C)NCc1ccco1
• InChI: InChI=1S/C19H23N3O4/c1-12-10-16(18(24)21-13(12)2)19(25)22-7-5-14(6-8-22)17(23)20-11-15-4-3-9-26-15/h3-4,9-10,14H,5-8,11H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: PYGIQYXXDHKQGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[(5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-N-(2-furylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.001114
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.03548949
• LogD (pH = 7.4): -0.035584047
• Log P: -0.03548765
• 摩尔折射率: 97.9406 cm^3
• 极化性: 36.546074 Å^3
• 极化表面积: 91.65 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: -0.12
• LOG S: -3.01
• 极化表面积: 95.41 Å^2