1-cyclopentanecarbonyl-N-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidine-4-carboxamide

• ChemBase ID: 382230
• Molecular Formular: C20H27FN2O3
• Molecular Mass: 362.4383832
• Monoisotopic Mass: 362.20057095
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCC(c2c(F)cccc2)O)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCC(c1ccccc1F)O
• InChI: InChI=1S/C20H27FN2O3/c21-17-8-4-3-7-16(17)18(24)13-22-19(25)14-9-11-23(12-10-14)20(26)15-5-1-2-6-15/h3-4,7-8,14-15,18,24H,1-2,5-6,9-13H2,(H,22,25)
• InChIKey: IQBWYRYSCPWSRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentanecarbonyl-N-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclopentanecarbonyl-N-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidine-4-carboxamide
• Synonyms: 1-(cyclopentylcarbonyl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.714399
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8126807
• LogD (pH = 7.4): 1.8126813
• Log P: 1.8126816
• Molar Refractivity: 96.7528 cm^3
• Polarizability: 37.37917 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.74
• LOG S: -3.33
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5