1-[(butan-2-yl)carbamoyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase ID: 395448
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2cc3c(nccc3)cc2)CC1)NC(CC)C
• Canonical SMILES: CCC(NC(=O)N1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O)C
• InChI: InChI=1S/C20H25N3O4/c1-3-14(2)22-19(26)23-11-8-20(9-12-23,18(24)25)27-16-6-7-17-15(13-16)5-4-10-21-17/h4-7,10,13-14H,3,8-9,11-12H2,1-2H3,(H,22,26)(H,24,25)
• InChIKey: NLZXZCVSCDAVCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(butan-2-yl)carbamoyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(quinolin-6-yloxy)-1-[(sec-butyl)carbamoyl]piperidine-4-carboxylic acid
• Synonyms: 1-[(sec-butylamino)carbonyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6476228
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.36686587
• LogD (pH = 7.4): -1.1432608
• Log P: 1.0829248
• Molar Refractivity: 99.554 cm^3
• Polarizability: 40.001682 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.1
• LOG S: -3.7
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 5