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

• ChemBase编号: 733097
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1cc(CC)[nH]c(=O)c1
• InChI: InChI=1S/C16H25N3O3/c1-2-14-8-13(9-15(21)18-14)16(22)17-5-7-19-6-3-4-12(10-19)11-20/h8-9,12,20H,2-7,10-11H2,1H3,(H,17,22)(H,18,21)
• InChIKey: RBTRZEQTTZFYFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.938986
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.2718365
• LogD (pH = 7.4): -1.499424
• Log P: -0.5678941
• 摩尔折射率: 87.5691 cm^3
• 极化性: 32.83656 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: -0.44
• LOG S: -2.38
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 6