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

• ChemBase ID: 788676
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4,5,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.286396
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7315633
• LogD (pH = 7.4): -0.95812446
• Log P: -0.051690593
• Molar Refractivity: 91.3452 cm^3
• Polarizability: 34.67385 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.11
• LOG S: -2.49
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 5