2-(1-{[3-(2-methylphenyl)phenyl]methyl}pyrrolidin-2-yl)ethan-1-ol

• ChemBase ID: 778621
• Molecular Formular: C20H25NO
• Molecular Mass: 295.4186
• Monoisotopic Mass: 295.19361443
• SMILES: N1(Cc2cc(c3c(C)cccc3)ccc2)C(CCO)CCC1
• Canonical SMILES: OCCC1CCCN1Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C20H25NO/c1-16-6-2-3-10-20(16)18-8-4-7-17(14-18)15-21-12-5-9-19(21)11-13-22/h2-4,6-8,10,14,19,22H,5,9,11-13,15H2,1H3
• InChIKey: CQPSZMWGLLKFPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(2-methylphenyl)phenyl]methyl}pyrrolidin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-{[3-(2-methylphenyl)phenyl]methyl}pyrrolidin-2-yl)ethanol
• Synonyms: 2-{1-[(2'-methylbiphenyl-3-yl)methyl]pyrrolidin-2-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9241085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49064058
• LogD (pH = 7.4): 1.6467305
• Log P: 3.9107115
• Molar Refractivity: 93.147 cm^3
• Polarizability: 37.473286 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.72
• LOG S: -3.52
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5