2-[1-(1-phenylpiperidin-4-yl)pyrrolidin-3-yl]benzoic acid

• ChemBase ID: 521802
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: N1(CC(c2c(C(=O)O)cccc2)CC1)C1CCN(CC1)c1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H26N2O2/c25-22(26)21-9-5-4-8-20(21)17-10-13-24(16-17)19-11-14-23(15-12-19)18-6-2-1-3-7-18/h1-9,17,19H,10-16H2,(H,25,26)
• InChIKey: YAOPDZIVPLFGGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-phenylpiperidin-4-yl)pyrrolidin-3-yl]benzoic acid
• IUPAC Traditional name: 2-[1-(1-phenylpiperidin-4-yl)pyrrolidin-3-yl]benzoic acid
• Synonyms: 2-[1-(1-phenyl-4-piperidinyl)-3-pyrrolidinyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4161692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92661774
• LogD (pH = 7.4): 0.93807214
• Log P: 0.9387843
• Molar Refractivity: 105.3015 cm^3
• Polarizability: 39.958164 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.81
• LOG S: -5.01
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4