N-benzyl-1-cyclopropyl-5-(3-methylpiperidine-1-carbonyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 825068
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1
• InChI: InChI=1S/C23H27N3O3/c1-16-6-5-11-25(13-16)23(29)20-15-26(18-9-10-18)14-19(21(20)27)22(28)24-12-17-7-3-2-4-8-17/h2-4,7-8,14-16,18H,5-6,9-13H2,1H3,(H,24,28)
• InChIKey: JOQSHJXDHNVNGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-cyclopropyl-5-(3-methylpiperidine-1-carbonyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-benzyl-1-cyclopropyl-5-(3-methylpiperidine-1-carbonyl)-4-oxopyridine-3-carboxamide
• Synonyms: N-benzyl-1-cyclopropyl-5-[(3-methyl-1-piperidinyl)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.193767
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2938044
• LogD (pH = 7.4): 2.2938054
• Log P: 2.2938054
• Molar Refractivity: 111.8316 cm^3
• Polarizability: 42.592117 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.06
• LOG S: -5.93
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5