1-cyclobutanecarbonyl-N-[2-(3-fluorophenyl)-2-hydroxyethyl]piperidine-4-carboxamide

• ChemBase ID: 703493
• Molecular Formular: C19H25FN2O3
• Molecular Mass: 348.4118032
• Monoisotopic Mass: 348.18492089
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NCC(c2cc(F)ccc2)O)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCC(c1cccc(c1)F)O
• InChI: InChI=1S/C19H25FN2O3/c20-16-6-2-5-15(11-16)17(23)12-21-18(24)13-7-9-22(10-8-13)19(25)14-3-1-4-14/h2,5-6,11,13-14,17,23H,1,3-4,7-10,12H2,(H,21,24)
• InChIKey: UUJBAFIYPACRIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonyl-N-[2-(3-fluorophenyl)-2-hydroxyethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclobutanecarbonyl-N-[2-(3-fluorophenyl)-2-hydroxyethyl]piperidine-4-carboxamide
• Synonyms: 1-(cyclobutylcarbonyl)-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.93026
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3681123
• LogD (pH = 7.4): 1.3681128
• Log P: 1.3681129
• Molar Refractivity: 92.1518 cm^3
• Polarizability: 35.54672 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: 1.18
• LOG S: -2.75
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5