1-(ethylcarbamoyl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase ID: 636823
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C19H22N2O4/c1-2-20-18(24)21-11-9-19(10-12-21,17(22)23)25-16-8-7-14-5-3-4-6-15(14)13-16/h3-8,13H,2,9-12H2,1H3,(H,20,24)(H,22,23)
• InChIKey: IFLITDVMYJQFFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethylcarbamoyl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(ethylcarbamoyl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• Synonyms: 1-[(ethylamino)carbonyl]-4-(2-naphthyloxy)-4-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.968499
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.472069
• LogD (pH = 7.4): -1.1650399
• Log P: 2.0118208
• Molar Refractivity: 93.1401 cm^3
• Polarizability: 37.202267 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.21
• LOG S: -4.44
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4