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

• ChemBase编号: 357590
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCC1CN(CC(C)C)CCC1
• Canonical SMILES: CC(CN1CCCC(C1)CCNC(=O)c1c(C)cc([nH]c1=O)C)C
• InChI: InChI=1S/C19H31N3O2/c1-13(2)11-22-9-5-6-16(12-22)7-8-20-18(23)17-14(3)10-15(4)21-19(17)24/h10,13,16H,5-9,11-12H2,1-4H3,(H,20,23)(H,21,24)
• InChIKey: ZOYJMFORZLEBSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.103566
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8358076
• LogD (pH = 7.4): -1.1329165
• Log P: 1.3312333
• 摩尔折射率: 99.5539 cm^3
• 极化性: 37.725883 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.39
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6