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

• ChemBase ID: 835242
• Molecular Formular: C24H25NO3
• Molecular Mass: 375.4602
• Monoisotopic Mass: 375.18344367
• SMILES: C(=O)(c1c2c(ccc1)cccc2)C1CN(Cc2cc(c(cc2)O)OC)CCC1
• Canonical SMILES: COc1cc(ccc1O)CN1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C24H25NO3/c1-28-23-14-17(11-12-22(23)26)15-25-13-5-8-19(16-25)24(27)21-10-4-7-18-6-2-3-9-20(18)21/h2-4,6-7,9-12,14,19,26H,5,8,13,15-16H2,1H3
• InChIKey: MFUXLTPHNGYNQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.93401
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0157712
• LogD (pH = 7.4): 3.7710116
• Log P: 4.3410864
• Molar Refractivity: 111.54 cm^3
• Polarizability: 44.338493 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: 4.49
• LOG S: -4.04
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4