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

• ChemBase ID: 757060
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: N1(C(=O)c2c(CC)cccc2)CC(c2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: CCc1ccccc1C(=O)N1CCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H21NO3/c1-2-14-5-3-4-6-18(14)19(22)21-12-11-17(13-21)15-7-9-16(10-8-15)20(23)24/h3-10,17H,2,11-13H2,1H3,(H,23,24)
• InChIKey: MHMGEICWINXCNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0672584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.346356
• LogD (pH = 7.4): 0.67215115
• Log P: 3.7913854
• Molar Refractivity: 93.9358 cm^3
• Polarizability: 35.31684 Å^3
• Polar Surface Area: 57.61 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: 3.14
• LOG S: -4.24
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4