N-[(1-methanesulfonylpiperidin-3-yl)methyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 712044
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCC1CN(S(=O)(=O)C)CCC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H23N3O4S/c1-10-7-13(15(20)17-11(10)2)14(19)16-8-12-5-4-6-18(9-12)23(3,21)22/h7,12H,4-6,8-9H2,1-3H3,(H,16,19)(H,17,20)
• InChIKey: MXSAVVVXXSTEDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5,6-dimethyl-N-{[1-(methylsulfonyl)-3-piperidinyl]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.003563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2828324
• LogD (pH = 7.4): -1.2829267
• Log P: -1.2828308
• Molar Refractivity: 88.9821 cm^3
• Polarizability: 34.221794 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.25
• LOG S: -2.79
• Polar Surface Area: 99.34 Å^2
• Rotatable Bonds: 3