2-[4-(dimethylamino)phenyl]-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 863934
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H28N2O2/c1-23(2)21-8-6-17(7-9-21)14-22(26)24-11-10-19(15-24)12-18-4-3-5-20(13-18)16-25/h3-9,13,19,25H,10-12,14-16H2,1-2H3
• InChIKey: FPDZZPVTPDJEBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)phenyl]-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[4-(dimethylamino)phenyl]-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethanone
• Synonyms: {3-[(1-{[4-(dimethylamino)phenyl]acetyl}pyrrolidin-3-yl)methyl]phenyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.001338
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8469303
• LogD (pH = 7.4): 2.9399164
• Log P: 2.9412405
• Molar Refractivity: 106.9343 cm^3
• Polarizability: 40.576885 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.84
• LOG S: -4.19
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6