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

• ChemBase ID: 693165
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2cc3c(nccc3)cc2)CC1)Nc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O)Nc1ccccc1
• InChI: InChI=1S/C22H21N3O4/c26-20(27)22(29-18-8-9-19-16(15-18)5-4-12-23-19)10-13-25(14-11-22)21(28)24-17-6-2-1-3-7-17/h1-9,12,15H,10-11,13-14H2,(H,24,28)(H,26,27)
• InChIKey: NZNCISREVPMUCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5039957
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9678225
• LogD (pH = 7.4): -0.47461495
• Log P: 1.7222977
• Molar Refractivity: 107.421 cm^3
• Polarizability: 42.213425 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.04
• LOG S: -3.79
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 4