3-benzyl-1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylic acid

• ChemBase ID: 695525
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: c1(nc2c(cc1CO)cccc2)N1CC(C(=O)O)(Cc2ccccc2)CCC1
• Canonical SMILES: OCc1cc2ccccc2nc1N1CCCC(C1)(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C23H24N2O3/c26-15-19-13-18-9-4-5-10-20(18)24-21(19)25-12-6-11-23(16-25,22(27)28)14-17-7-2-1-3-8-17/h1-5,7-10,13,26H,6,11-12,14-16H2,(H,27,28)
• InChIKey: XQRYMROPXSJWGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-benzyl-1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylic acid
• Synonyms: 3-benzyl-1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.315939
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0500104
• LogD (pH = 7.4): 1.5377123
• Log P: 3.2068763
• Molar Refractivity: 108.9622 cm^3
• Polarizability: 42.80784 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -3.28
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5