(3-{[1-(1-benzoylpiperidin-4-yl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase ID: 610287
• Molecular Formular: C24H30N2O2
• Molecular Mass: 378.5072
• Monoisotopic Mass: 378.23072821
• SMILES: N1(C2CCN(C(=O)c3ccccc3)CC2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C24H30N2O2/c27-18-21-6-4-5-19(16-21)15-20-9-12-26(17-20)23-10-13-25(14-11-23)24(28)22-7-2-1-3-8-22/h1-8,16,20,23,27H,9-15,17-18H2
• InChIKey: NTVACUVPWZLXIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[1-(1-benzoylpiperidin-4-yl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC Traditional name: (3-{[1-(1-benzoylpiperidin-4-yl)pyrrolidin-3-yl]methyl}phenyl)methanol
• Synonyms: (3-{[1-(1-benzoylpiperidin-4-yl)pyrrolidin-3-yl]methyl}phenyl)methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.31
• LOG S: -3.93
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 113.9054 cm^3
• Polarizability: 43.62884 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.043494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.570652
• LogD (pH = 7.4): 0.41378105
• Log P: 2.8798375