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

• ChemBase ID: 637796
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: c1(=O)cc(C(=O)NCCN2C(CO)CCCC2)ccn1C
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C15H23N3O3/c1-17-8-5-12(10-14(17)20)15(21)16-6-9-18-7-3-2-4-13(18)11-19/h5,8,10,13,19H,2-4,6-7,9,11H2,1H3,(H,16,21)
• InChIKey: SXTUOHAYCGWGKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-2-oxopyridine-4-carboxamide
• Synonyms: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.992938
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3488877
• LogD (pH = 7.4): -1.5754014
• Log P: -0.668999
• Molar Refractivity: 81.7837 cm^3
• Polarizability: 31.000254 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.31
• LOG S: -2.38
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 5