methyl 2-[4-(6-methyl-2-oxo-1,2-dihydropyridine-3-amido)piperidin-1-yl]acetate

• ChemBase编号: 846879
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)NC1CCN(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CN1CCC(CC1)NC(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C15H21N3O4/c1-10-3-4-12(14(20)16-10)15(21)17-11-5-7-18(8-6-11)9-13(19)22-2/h3-4,11H,5-9H2,1-2H3,(H,16,20)(H,17,21)
• InChIKey: FAWMIJQWWQGJBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(6-methyl-2-oxo-1,2-dihydropyridine-3-amido)piperidin-1-yl]acetate
• IUPAC传统名: methyl 2-[4-(6-methyl-2-oxo-1H-pyridine-3-amido)piperidin-1-yl]acetate
• 别名: methyl (4-{[(6-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]amino}piperidin-1-yl)acetate

理论计算性质

JChem

• Acid pKa: 10.752333
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.01622
• LogD (pH = 7.4): -1.162114
• Log P: -1.1264054
• 摩尔折射率: 82.9624 cm^3
• 极化性: 31.180977 Å^3
• 极化表面积: 87.74 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: 5
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.34
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 5