N-[4-(3-fluorophenyl)phenyl]-1-(3-methoxypropanoyl)piperidine-3-carboxamide

• ChemBase ID: 381009
• Molecular Formular: C22H25FN2O3
• Molecular Mass: 384.4439032
• Monoisotopic Mass: 384.18492089
• SMILES: N1(C(=O)CCOC)CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C22H25FN2O3/c1-28-13-11-21(26)25-12-3-5-18(15-25)22(27)24-20-9-7-16(8-10-20)17-4-2-6-19(23)14-17/h2,4,6-10,14,18H,3,5,11-13,15H2,1H3,(H,24,27)
• InChIKey: QPKWRZGQAGFYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-fluorophenyl)phenyl]-1-(3-methoxypropanoyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(3-fluorophenyl)phenyl]-1-(3-methoxypropanoyl)piperidine-3-carboxamide
• Synonyms: N-(3'-fluoro-4-biphenylyl)-1-(3-methoxypropanoyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.918217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9332023
• LogD (pH = 7.4): 2.9332023
• Log P: 2.9332023
• Molar Refractivity: 107.2699 cm^3
• Polarizability: 41.70355 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.6
• LOG S: -4.85
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5