4-hydroxy-1-(2-methyl-4-phenylpyridine-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 731539
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)O)c(c2ccccc2)ccnc1C
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C19H20N2O4/c1-13-16(15(7-10-20-13)14-5-3-2-4-6-14)17(22)21-11-8-19(25,9-12-21)18(23)24/h2-7,10,25H,8-9,11-12H2,1H3,(H,23,24)
• InChIKey: UDXMHZGNWSKGIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-(2-methyl-4-phenylpyridine-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-(2-methyl-4-phenylpyridine-3-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-hydroxy-1-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4585762
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.059134
• LogD (pH = 7.4): -2.4554825
• Log P: -0.4962472
• Molar Refractivity: 92.3493 cm^3
• Polarizability: 36.428844 Å^3
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.08
• LOG S: -3.06
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 3