[4-({1-[6-(methoxymethyl)pyridine-2-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase ID: 841379
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N1(C(=O)c2nc(COC)ccc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: COCc1cccc(n1)C(=O)N1CCC(C1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C20H24N2O3/c1-25-14-18-3-2-4-19(21-18)20(24)22-10-9-17(12-22)11-15-5-7-16(13-23)8-6-15/h2-8,17,23H,9-14H2,1H3
• InChIKey: SLQPUVKPISFLQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({1-[6-(methoxymethyl)pyridine-2-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC Traditional name: [4-({1-[6-(methoxymethyl)pyridine-2-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• Synonyms: {4-[(1-{[6-(methoxymethyl)pyridin-2-yl]carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.010259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9784572
• LogD (pH = 7.4): 1.9784579
• Log P: 1.9784579
• Molar Refractivity: 96.9703 cm^3
• Polarizability: 37.165783 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.58
• LOG S: -2.18
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6