5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyridine-2,4-diol

• ChemBase ID: 406581
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: C(=O)(c1c(cc(nc1)O)O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C20H24N2O3/c1-14-5-2-3-7-16(14)9-8-15-6-4-10-22(13-15)20(25)17-12-21-19(24)11-18(17)23/h2-3,5,7,11-12,15H,4,6,8-10,13H2,1H3,(H2,21,23,24)
• InChIKey: IUIZFWDZYKAELU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyridine-2,4-diol
• IUPAC Traditional name: 5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyridine-2,4-diol
• Synonyms: 5-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)-2,4-pyridinediol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.80544
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.4423814
• LogD (pH = 7.4): 4.426222
• Log P: 4.4425945
• Molar Refractivity: 98.0 cm^3
• Polarizability: 36.921696 Å^3
• Polar Surface Area: 73.66 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: 0.93
• LOG S: -2.48
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 4