1-(cyclohexylmethyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase ID: 378202
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(CC1)CC1CCCCC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)CC1CCCCC1)Oc1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H28N2O3/c25-21(26)22(27-19-8-9-20-18(15-19)7-4-12-23-20)10-13-24(14-11-22)16-17-5-2-1-3-6-17/h4,7-9,12,15,17H,1-3,5-6,10-11,13-14,16H2,(H,25,26)
• InChIKey: XPSJDDFGZSFCFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(cyclohexylmethyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• Synonyms: 1-(cyclohexylmethyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.356317
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0451283
• LogD (pH = 7.4): 1.0878333
• Log P: 1.0877504
• Molar Refractivity: 103.763 cm^3
• Polarizability: 42.142113 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: 1.78
• LOG S: -5.48
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5