3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]benzonitrile

• ChemBase ID: 835934
• Molecular Formular: C19H17ClN2O2
• Molecular Mass: 340.80348
• Monoisotopic Mass: 340.09785547
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(Cl)cc1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CCC(CC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C19H17ClN2O2/c20-16-4-6-17(7-5-16)24-18-8-10-22(11-9-18)19(23)15-3-1-2-14(12-15)13-21/h1-7,12,18H,8-11H2
• InChIKey: MPBXBLUEEYIGNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3835902
• LogD (pH = 7.4): 3.3835902
• Log P: 3.3835902
• Molar Refractivity: 93.4404 cm^3
• Polarizability: 35.60354 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: 2.93
• LOG S: -4.45
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 3