1-(4-chloro-3-methylbenzoyl)-4-(1-ethyl-1H-imidazol-2-yl)piperidine

• ChemBase ID: 595048
• Molecular Formular: C18H22ClN3O
• Molecular Mass: 331.83978
• Monoisotopic Mass: 331.14514002
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)c2cc(c(cc2)Cl)C)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C18H22ClN3O/c1-3-21-11-8-20-17(21)14-6-9-22(10-7-14)18(23)15-4-5-16(19)13(2)12-15/h4-5,8,11-12,14H,3,6-7,9-10H2,1-2H3
• InChIKey: HMTPHQGHAOWFJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-methylbenzoyl)-4-(1-ethyl-1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-(4-chloro-3-methylbenzoyl)-4-(1-ethylimidazol-2-yl)piperidine
• Synonyms: 1-(4-chloro-3-methylbenzoyl)-4-(1-ethyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5609787
• LogD (pH = 7.4): 3.2126844
• Log P: 3.2434852
• Molar Refractivity: 93.6128 cm^3
• Polarizability: 35.28542 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.33
• LOG S: -3.61
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3