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

• ChemBase ID: 657135
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(CC1)CC1CCCC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)CC1CCCC1)Oc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H26N2O3/c24-20(25)21(9-12-23(13-10-21)15-16-4-1-2-5-16)26-18-7-8-19-17(14-18)6-3-11-22-19/h3,6-8,11,14,16H,1-2,4-5,9-10,12-13,15H2,(H,24,25)
• InChIKey: GWUINYRNWPUBKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3930485
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.60057265
• LogD (pH = 7.4): 0.64308405
• Log P: 0.64313847
• Molar Refractivity: 99.162 cm^3
• Polarizability: 40.298126 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: 1.22
• LOG S: -4.9
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5