3-chloro-5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]pyridine

• ChemBase ID: 535077
• Molecular Formular: C18H18ClFN2O2
• Molecular Mass: 348.7991232
• Monoisotopic Mass: 348.10408373
• SMILES: C(=O)(N1CC(COc2ccc(F)cc2)CCC1)c1cc(Cl)cnc1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cncc(c1)Cl
• InChI: InChI=1S/C18H18ClFN2O2/c19-15-8-14(9-21-10-15)18(23)22-7-1-2-13(11-22)12-24-17-5-3-16(20)4-6-17/h3-6,8-10,13H,1-2,7,11-12H2
• InChIKey: WPWKANZKJRVHFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]pyridine
• IUPAC Traditional name: 3-chloro-5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]pyridine
• Synonyms: 3-chloro-5-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9546037
• LogD (pH = 7.4): 2.9546802
• Log P: 2.9546812
• Molar Refractivity: 90.4975 cm^3
• Polarizability: 34.454334 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.97
• LOG S: -4.28
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4