2-{1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}benzoic acid

• ChemBase ID: 386549
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: c1(c(C2CN(Cc3ncc(cc3)CC)CC2)cccc1)C(=O)O
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H22N2O2/c1-2-14-7-8-16(20-11-14)13-21-10-9-15(12-21)17-5-3-4-6-18(17)19(22)23/h3-8,11,15H,2,9-10,12-13H2,1H3,(H,22,23)
• InChIKey: RLYCTOYPWKAGOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}benzoic acid
• IUPAC Traditional name: 2-{1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}benzoic acid
• Synonyms: 2-{1-[(5-ethyl-2-pyridinyl)methyl]-3-pyrrolidinyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6659093
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.57675076
• LogD (pH = 7.4): 0.5347812
• Log P: 0.57894546
• Molar Refractivity: 90.9276 cm^3
• Polarizability: 34.878174 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -2.5
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5