1-(3,5-dichloro-4-methylbenzoyl)piperidine-3-carbonitrile

• ChemBase ID: 534074
• Molecular Formular: C14H14Cl2N2O
• Molecular Mass: 297.17976
• Monoisotopic Mass: 296.04831844
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C14H14Cl2N2O/c1-9-12(15)5-11(6-13(9)16)14(19)18-4-2-3-10(7-17)8-18/h5-6,10H,2-4,8H2,1H3
• InChIKey: DJKAJTSAUMXVFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichloro-4-methylbenzoyl)piperidine-3-carbonitrile
• IUPAC Traditional name: 1-(3,5-dichloro-4-methylbenzoyl)piperidine-3-carbonitrile
• Synonyms: 1-(3,5-dichloro-4-methylbenzoyl)-3-piperidinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2797158
• LogD (pH = 7.4): 3.279716
• Log P: 3.279716
• Molar Refractivity: 76.7878 cm^3
• Polarizability: 28.887968 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.37
• LOG S: -3.66
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1