1-(azepan-1-yl)-4-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)butane-1,4-dione

• ChemBase ID: 822301
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: N1(C(=O)CCC(=O)N2CCCCCC2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C22H32N2O3/c25-17-19-7-5-18(6-8-19)15-20-11-14-24(16-20)22(27)10-9-21(26)23-12-3-1-2-4-13-23/h5-8,20,25H,1-4,9-17H2
• InChIKey: TXJHGUABYRLPLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-4-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)butane-1,4-dione
• IUPAC Traditional name: 1-(azepan-1-yl)-4-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)butane-1,4-dione
• Synonyms: (4-{[1-(4-azepan-1-yl-4-oxobutanoyl)pyrrolidin-3-yl]methyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.010259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7590638
• LogD (pH = 7.4): 1.759064
• Log P: 1.7590641
• Molar Refractivity: 107.0357 cm^3
• Polarizability: 41.364914 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -3.96
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6