3-{[1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase ID: 749514
• Molecular Formular: C22H22N2O2
• Molecular Mass: 346.42228
• Monoisotopic Mass: 346.16812795
• SMILES: n1c2c(ccc1CN1CC(Cc3cc(C(=O)O)ccc3)CC1)cccc2
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H22N2O2/c25-22(26)19-6-3-4-16(13-19)12-17-10-11-24(14-17)15-20-9-8-18-5-1-2-7-21(18)23-20/h1-9,13,17H,10-12,14-15H2,(H,25,26)
• InChIKey: QPQNJTCGNPXJIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]methyl}benzoic acid
• Synonyms: 3-{[1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8854024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4258032
• LogD (pH = 7.4): 1.4180039
• Log P: 1.4312391
• Molar Refractivity: 101.9646 cm^3
• Polarizability: 40.667324 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: 3.76
• LOG S: -4.94
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5