4-methoxy-2-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}phenol

• ChemBase ID: 862639
• Molecular Formular: C24H25NO3
• Molecular Mass: 375.4602
• Monoisotopic Mass: 375.18344367
• SMILES: C(=O)(c1c2c(ccc1)cccc2)C1CN(Cc2c(ccc(c2)OC)O)CCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)C(=O)c1cccc2c1cccc2)O
• InChI: InChI=1S/C24H25NO3/c1-28-20-11-12-23(26)19(14-20)16-25-13-5-8-18(15-25)24(27)22-10-4-7-17-6-2-3-9-21(17)22/h2-4,6-7,9-12,14,18,26H,5,8,13,15-16H2,1H3
• InChIKey: AQHODXBYWAIHNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}phenol
• IUPAC Traditional name: 4-methoxy-2-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}phenol
• Synonyms: [1-(2-hydroxy-5-methoxybenzyl)-3-piperidinyl](1-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.423324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4059145
• LogD (pH = 7.4): 3.0955536
• Log P: 3.9413078
• Molar Refractivity: 111.54 cm^3
• Polarizability: 44.33622 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.69
• LOG S: -3.84
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4