2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase ID: 448930
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: N1(Cc2c(C(=O)O)cccc2)C(c2ncccc2)CCC1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCCC1c1ccccn1
• InChI: InChI=1S/C17H18N2O2/c20-17(21)14-7-2-1-6-13(14)12-19-11-5-9-16(19)15-8-3-4-10-18-15/h1-4,6-8,10,16H,5,9,11-12H2,(H,20,21)
• InChIKey: DNEVIFGYEVVRTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}benzoic acid
• Synonyms: 2-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 81.0767 cm^3
• Polarizability: 31.34498 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.198595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.05714691
• LogD (pH = 7.4): -0.008557557
• Log P: 0.05630917

供应商提供(Chembridge)

• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -1.5