[4-({1-[(2,6-dimethoxyphenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase ID: 665376
• Molecular Formular: C21H27NO3
• Molecular Mass: 341.44398
• Monoisotopic Mass: 341.19909373
• SMILES: c1(CN2CC(Cc3ccc(cc3)CO)CC2)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCC(C1)Cc1ccc(cc1)CO)OC
• InChI: InChI=1S/C21H27NO3/c1-24-20-4-3-5-21(25-2)19(20)14-22-11-10-18(13-22)12-16-6-8-17(15-23)9-7-16/h3-9,18,23H,10-15H2,1-2H3
• InChIKey: MWVJIZTZNGFEJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({1-[(2,6-dimethoxyphenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC Traditional name: [4-({1-[(2,6-dimethoxyphenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• Synonyms: (4-{[1-(2,6-dimethoxybenzyl)pyrrolidin-3-yl]methyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11671106
• LogD (pH = 7.4): 1.8041081
• Log P: 3.1810932
• Molar Refractivity: 101.0516 cm^3
• Polarizability: 39.18708 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.051079

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -3.03
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7