1-[(3-methylphenyl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase ID: 397006
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C23H24N2O3/c1-17-4-2-5-18(14-17)16-25-12-9-23(10-13-25,22(26)27)28-20-7-8-21-19(15-20)6-3-11-24-21/h2-8,11,14-15H,9-10,12-13,16H2,1H3,(H,26,27)
• InChIKey: NPPLSYNKEAOLJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylphenyl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(3-methylphenyl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• Synonyms: 1-(3-methylbenzyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2262738
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1707077
• LogD (pH = 7.4): 1.1994326
• Log P: 1.20736
• Molar Refractivity: 107.6718 cm^3
• Polarizability: 43.188946 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