4-[(3-{2-[4-(hydroxymethyl)phenyl]pyridin-4-yl}pyrrolidin-1-yl)methyl]-2-methylphenol

• ChemBase ID: 719186
• Molecular Formular: C24H26N2O2
• Molecular Mass: 374.47544
• Monoisotopic Mass: 374.19942808
• SMILES: N1(CC(c2cc(ncc2)c2ccc(cc2)CO)CC1)Cc1cc(c(cc1)O)C
• Canonical SMILES: OCc1ccc(cc1)c1nccc(c1)C1CCN(C1)Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C24H26N2O2/c1-17-12-19(4-7-24(17)28)14-26-11-9-22(15-26)21-8-10-25-23(13-21)20-5-2-18(16-27)3-6-20/h2-8,10,12-13,22,27-28H,9,11,14-16H2,1H3
• InChIKey: CDQKJSUMKFUJMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-{2-[4-(hydroxymethyl)phenyl]pyridin-4-yl}pyrrolidin-1-yl)methyl]-2-methylphenol
• IUPAC Traditional name: 4-[(3-{2-[4-(hydroxymethyl)phenyl]pyridin-4-yl}pyrrolidin-1-yl)methyl]-2-methylphenol
• Synonyms: 4-[(3-{2-[4-(hydroxymethyl)phenyl]pyridin-4-yl}pyrrolidin-1-yl)methyl]-2-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.007563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6811874
• LogD (pH = 7.4): 2.0538657
• Log P: 3.5919073
• Molar Refractivity: 113.1536 cm^3
• Polarizability: 44.784634 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.51
• LOG S: -3.34
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5