1-[(4-methylphenyl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase ID: 590183
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C23H24N2O3/c1-17-4-6-18(7-5-17)16-25-13-10-23(11-14-25,22(26)27)28-20-8-9-21-19(15-20)3-2-12-24-21/h2-9,12,15H,10-11,13-14,16H2,1H3,(H,26,27)
• InChIKey: JHVDUNQMOITPBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(4-methylphenyl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• Synonyms: 1-(4-methylbenzyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3011837
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1710018
• LogD (pH = 7.4): 1.1962124
• Log P: 1.2064553
• Molar Refractivity: 107.6718 cm^3
• Polarizability: 43.18891 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.59
• LOG S: -5.37
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5