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

• ChemBase ID: 391727
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: c1(C(=O)NCC2(CCNCCC2)O)c[nH]c(=O)cc1
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C13H19N3O3/c17-11-3-2-10(8-15-11)12(18)16-9-13(19)4-1-6-14-7-5-13/h2-3,8,14,19H,1,4-7,9H2,(H,15,17)(H,16,18)
• InChIKey: WSZWRFAWBXHCPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxyazepan-4-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(4-hydroxyazepan-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[(4-hydroxy-4-azepanyl)methyl]-6-oxo-1,6-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.655941
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -4.9430423
• LogD (pH = 7.4): -4.089568
• Log P: -2.0367763
• Molar Refractivity: 71.7463 cm^3
• Polarizability: 27.331274 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -2.12
• LOG S: -0.64
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 3