3-(3-chlorobenzoyl)-N-(4-fluorophenyl)piperidine-1-carboxamide

• ChemBase ID: 529482
• Molecular Formular: C19H18ClFN2O2
• Molecular Mass: 360.8098232
• Monoisotopic Mass: 360.10408373
• SMILES: C(=O)(N1CC(C(=O)c2cc(Cl)ccc2)CCC1)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)N1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H18ClFN2O2/c20-15-5-1-3-13(11-15)18(24)14-4-2-10-23(12-14)19(25)22-17-8-6-16(21)7-9-17/h1,3,5-9,11,14H,2,4,10,12H2,(H,22,25)
• InChIKey: IXPZRYIYTKXYMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-N-(4-fluorophenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-N-(4-fluorophenyl)piperidine-1-carboxamide
• Synonyms: 3-(3-chlorobenzoyl)-N-(4-fluorophenyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.711588
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0547667
• LogD (pH = 7.4): 4.054766
• Log P: 4.0547667
• Molar Refractivity: 96.4573 cm^3
• Polarizability: 36.032475 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.23
• LOG S: -5.81
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3