2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-4-methylphenol

• ChemBase ID: 587923
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: c1(CN2CC(c3c(ccc(c3)OC)OC)CC2)c(ccc(c1)C)O
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)Cc1cc(C)ccc1O)OC
• InChI: InChI=1S/C20H25NO3/c1-14-4-6-19(22)16(10-14)13-21-9-8-15(12-21)18-11-17(23-2)5-7-20(18)24-3/h4-7,10-11,15,22H,8-9,12-13H2,1-3H3
• InChIKey: YVFQMWSYQHJSSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-4-methylphenol
• IUPAC Traditional name: 2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-4-methylphenol
• Synonyms: 2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-4-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.644638
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31295055
• LogD (pH = 7.4): 1.526349
• Log P: 2.5976996
• Molar Refractivity: 96.6568 cm^3
• Polarizability: 37.253178 Å^3
• Polar Surface Area: 41.93 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: 3.56
• LOG S: -3.04
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5