N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 368464
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H25N3O3/c1-13-9-14(2)21-19(24)17(13)18(23)20-10-15-5-3-7-22(11-15)12-16-6-4-8-25-16/h4,6,8-9,15H,3,5,7,10-12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: IRKBGGNJRXCPDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.035878
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.012879
• LogD (pH = 7.4): -0.2481026
• Log P: 0.7799558
• 摩尔折射率: 98.1134 cm^3
• 极化性: 36.824974 Å^3
• 极化表面积: 74.58 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: 2
• Log P: 0.84
• LOG S: -2.42
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 5