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

• ChemBase ID: 736035
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c1([nH]c(=O)ccc1)C(=O)NC1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)NC(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C18H21N3O2/c1-13-4-2-5-15(12-13)21-10-8-14(9-11-21)19-18(23)16-6-3-7-17(22)20-16/h2-7,12,14H,8-11H2,1H3,(H,19,23)(H,20,22)
• InChIKey: WBDCXTVHHITZBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-methylphenyl)piperidin-4-yl]-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC Traditional name: N-[1-(3-methylphenyl)piperidin-4-yl]-6-oxo-1H-pyridine-2-carboxamide
• Synonyms: N-[1-(3-methylphenyl)piperidin-4-yl]-6-oxo-1,6-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.575609
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.206934
• LogD (pH = 7.4): 1.4849546
• Log P: 1.4925696
• Molar Refractivity: 93.0603 cm^3
• Polarizability: 33.96672 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.73
• LOG S: -2.09
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3