1-[(1-butylpiperidin-4-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase ID: 576835
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: c1(c(=O)c(cn(c1)CC1CCN(CC1)CCCC)Oc1ccccc1)C(=O)O
• Canonical SMILES: CCCCN1CCC(CC1)Cn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C22H28N2O4/c1-2-3-11-23-12-9-17(10-13-23)14-24-15-19(22(26)27)21(25)20(16-24)28-18-7-5-4-6-8-18/h4-8,15-17H,2-3,9-14H2,1H3,(H,26,27)
• InChIKey: ZBDPFLYCBVYTKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-butylpiperidin-4-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(1-butylpiperidin-4-yl)methyl]-4-oxo-5-phenoxypyridine-3-carboxylic acid
• Synonyms: 1-[(1-butylpiperidin-4-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6705227
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.87670517
• LogD (pH = 7.4): 0.8774686
• Log P: 0.8801927
• Molar Refractivity: 109.3554 cm^3
• Polarizability: 41.77511 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.06
• LOG S: -3.36
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 8