2-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-5-methylphenol

• ChemBase ID: 498545
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: C(=O)(c1c(cc(cc1)C)O)N1CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C22H27NO3/c1-16-8-11-20(21(24)13-16)22(25)23-12-4-6-18(15-23)10-9-17-5-3-7-19(14-17)26-2/h3,5,7-8,11,13-14,18,24H,4,6,9-10,12,15H2,1-2H3
• InChIKey: IVSALKLGGCDFJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-5-methylphenol
• IUPAC Traditional name: 2-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-5-methylphenol
• Synonyms: 2-({3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)-5-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.278157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.210985
• LogD (pH = 7.4): 5.1581144
• Log P: 5.2117033
• Molar Refractivity: 104.3257 cm^3
• Polarizability: 39.72755 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.29
• LOG S: -4.86
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5