3-{[1-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperidin-4-yl]methyl}benzoic acid

• ChemBase ID: 717072
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: c1(C(=O)N2CCC(Cc3cc(C(=O)O)ccc3)CC2)c[nH]c(=O)cc1
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)N1CCC(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H20N2O4/c22-17-5-4-16(12-20-17)18(23)21-8-6-13(7-9-21)10-14-2-1-3-15(11-14)19(24)25/h1-5,11-13H,6-10H2,(H,20,22)(H,24,25)
• InChIKey: HDHVMMOYQRYOOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperidin-4-yl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]methyl}benzoic acid
• Synonyms: 3-({1-[(6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-4-piperidinyl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0695205
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.022773178
• LogD (pH = 7.4): -1.6524495
• Log P: 1.465666
• Molar Refractivity: 94.3029 cm^3
• Polarizability: 35.17635 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: -2.71
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 4