2-phenyl-1-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]ethan-1-one

• ChemBase ID: 407671
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: C(=O)(N1CC(C(=O)Cc2ccccc2)CCC1)N1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C18H24N2O2/c21-17(13-15-7-2-1-3-8-15)16-9-6-12-20(14-16)18(22)19-10-4-5-11-19/h1-3,7-8,16H,4-6,9-14H2
• InChIKey: YDQRUNSKYDSANN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]ethan-1-one
• IUPAC Traditional name: 2-phenyl-1-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]ethanone
• Synonyms: 2-phenyl-1-[1-(1-pyrrolidinylcarbonyl)-3-piperidinyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.395341
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.329651
• LogD (pH = 7.4): 2.3296514
• Log P: 2.3296514
• Molar Refractivity: 86.7713 cm^3
• Polarizability: 33.38334 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.44
• LOG S: -3.48
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3