2-[3-(3-methylphenyl)piperidine-1-carbonyl]phenol

• ChemBase ID: 758969
• Molecular Formular: C19H21NO2
• Molecular Mass: 295.37554
• Monoisotopic Mass: 295.15722892
• SMILES: C(=O)(N1CC(c2cc(ccc2)C)CCC1)c1c(O)cccc1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)c1ccccc1O
• InChI: InChI=1S/C19H21NO2/c1-14-6-4-7-15(12-14)16-8-5-11-20(13-16)19(22)17-9-2-3-10-18(17)21/h2-4,6-7,9-10,12,16,21H,5,8,11,13H2,1H3
• InChIKey: IPICAKCUDZMLMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-methylphenyl)piperidine-1-carbonyl]phenol
• IUPAC Traditional name: 2-[3-(3-methylphenyl)piperidine-1-carbonyl]phenol
• Synonyms: 2-{[3-(3-methylphenyl)piperidin-1-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.17573
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.479328
• LogD (pH = 7.4): 4.413466
• Log P: 4.480237
• Molar Refractivity: 88.6605 cm^3
• Polarizability: 33.60717 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.46
• LOG S: -3.73
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2