1-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid

• ChemBase ID: 521271
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N1CCC(C(=O)O)(CC1)CCCc1ccccc1
• Canonical SMILES: OC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C22H26N2O4/c1-16-9-10-18(19(25)23-16)20(26)24-14-12-22(13-15-24,21(27)28)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-10H,5,8,11-15H2,1H3,(H,23,25)(H,27,28)
• InChIKey: JKRFUCUTOGGXGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(6-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4018517
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4133414
• LogD (pH = 7.4): -0.34352627
• Log P: 2.5432222
• Molar Refractivity: 108.3352 cm^3
• Polarizability: 40.716087 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.15
• LOG S: -3.82
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 6