1-(4-chloro-2-methoxybenzoyl)-2-[2-(1H-imidazol-1-yl)ethyl]piperidine

• ChemBase ID: 371277
• Molecular Formular: C18H22ClN3O2
• Molecular Mass: 347.83918
• Monoisotopic Mass: 347.14005464
• SMILES: C(=O)(c1c(cc(cc1)Cl)OC)N1C(CCn2cncc2)CCCC1
• Canonical SMILES: COc1cc(Cl)ccc1C(=O)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C18H22ClN3O2/c1-24-17-12-14(19)5-6-16(17)18(23)22-9-3-2-4-15(22)7-10-21-11-8-20-13-21/h5-6,8,11-13,15H,2-4,7,9-10H2,1H3
• InChIKey: LPCYPDDHWYDDAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-methoxybenzoyl)-2-[2-(1H-imidazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-(4-chloro-2-methoxybenzoyl)-2-[2-(imidazol-1-yl)ethyl]piperidine
• Synonyms: 1-(4-chloro-2-methoxybenzoyl)-2-[2-(1H-imidazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0618043
• LogD (pH = 7.4): 2.5259767
• Log P: 2.5946314
• Molar Refractivity: 94.8159 cm^3
• Polarizability: 36.141903 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.53
• LOG S: -3.9
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5