3-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-5-fluorobenzonitrile

• ChemBase ID: 694360
• Molecular Formular: C19H16ClFN2O2
• Molecular Mass: 358.7939432
• Monoisotopic Mass: 358.08843366
• SMILES: C(=O)(c1cc(C#N)cc(c1)F)N1CCC(Oc2c(Cl)cccc2)CC1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCC(CC1)Oc1ccccc1Cl
• InChI: InChI=1S/C19H16ClFN2O2/c20-17-3-1-2-4-18(17)25-16-5-7-23(8-6-16)19(24)14-9-13(12-22)10-15(21)11-14/h1-4,9-11,16H,5-8H2
• InChIKey: QUQKCBIXWBDMMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-5-fluorobenzonitrile
• IUPAC Traditional name: 3-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-5-fluorobenzonitrile
• Synonyms: 3-{[4-(2-chlorophenoxy)-1-piperidinyl]carbonyl}-5-fluorobenzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.526292
• LogD (pH = 7.4): 3.5262923
• Log P: 3.5262923
• Molar Refractivity: 93.6568 cm^3
• Polarizability: 35.335815 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.8
• LOG S: -4.47
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 3