N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 788676
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1c(=O)[nH]c(c(c1C)C)C
• InChI: InChI=1S/C17H27N3O3/c1-11-12(2)15(17(23)19-13(11)3)16(22)18-7-9-20-8-5-4-6-14(20)10-21/h14,21H,4-10H2,1-3H3,(H,18,22)(H,19,23)
• InChIKey: YFTBWVQXQZNLAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4,5,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.286396
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7315633
• LogD (pH = 7.4): -0.95812446
• Log P: -0.051690593
• 摩尔折射率: 91.3452 cm^3
• 极化性: 34.67385 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 1.11
• LOG S: -2.49
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 5