3-{[1-(quinolin-2-yl)piperidin-4-yl]methyl}benzoic acid

• ChemBase ID: 656475
• Molecular Formular: C22H22N2O2
• Molecular Mass: 346.42228
• Monoisotopic Mass: 346.16812795
• SMILES: n1c(N2CCC(Cc3cc(C(=O)O)ccc3)CC2)ccc2c1cccc2
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(CC1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H22N2O2/c25-22(26)19-6-3-4-17(15-19)14-16-10-12-24(13-11-16)21-9-8-18-5-1-2-7-20(18)23-21/h1-9,15-16H,10-14H2,(H,25,26)
• InChIKey: CCYDCZCORVLJHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(quinolin-2-yl)piperidin-4-yl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[1-(quinolin-2-yl)piperidin-4-yl]methyl}benzoic acid
• Synonyms: 3-{[1-(2-quinolinyl)-4-piperidinyl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 103.3642 cm^3
• Polarizability: 40.265152 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.0611215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4631324
• LogD (pH = 7.4): 2.1803927
• Log P: 3.562717

供应商提供(Chembridge)

• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 3.9
• LOG S: -5.06