2-(naphthalen-1-yl)-2-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}acetic acid

• ChemBase ID: 501892
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: c1(C(N2CCC(CN3C(=O)CCC3)CC2)C(=O)O)c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)C(c1cccc2c1cccc2)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C22H26N2O3/c25-20-9-4-12-24(20)15-16-10-13-23(14-11-16)21(22(26)27)19-8-3-6-17-5-1-2-7-18(17)19/h1-3,5-8,16,21H,4,9-15H2,(H,26,27)
• InChIKey: AEJWKPRRAKANPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-1-yl)-2-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}acetic acid
• IUPAC Traditional name: naphthalen-1-yl({4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl})acetic acid
• Synonyms: 1-naphthyl{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.19522089
• LogD (pH = 7.4): -0.19600195
• Log P: -0.19521505
• Molar Refractivity: 104.3164 cm^3
• Polarizability: 41.717705 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 1.5633847
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.98
• LOG S: -6.49
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1