N-[(3-hydroxypiperidin-3-yl)methyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 693966
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: c1(cc(=O)[nH]c(c1)C)C(=O)NCC1(O)CNCCC1
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)NCC1(O)CCCNC1
• InChI: InChI=1S/C13H19N3O3/c1-9-5-10(6-11(17)16-9)12(18)15-8-13(19)3-2-4-14-7-13/h5-6,14,19H,2-4,7-8H2,1H3,(H,15,18)(H,16,17)
• InChIKey: YVLBGDFVLRIZPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypiperidin-3-yl)methyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[(3-hydroxypiperidin-3-yl)methyl]-2-methyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-[(3-hydroxypiperidin-3-yl)methyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.985738
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -4.782305
• LogD (pH = 7.4): -3.7762735
• Log P: -1.7835344
• 摩尔折射率: 72.7 cm^3
• 极化性: 27.331274 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -1.78
• LOG S: -0.93
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 3