1-(4-chloro-3-methylbenzoyl)-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 575294
• Molecular Formular: C19H24ClN3O
• Molecular Mass: 345.86636
• Monoisotopic Mass: 345.16079008
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)c2cc(c(cc2)Cl)C)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)Cl)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C19H24ClN3O/c1-13(2)23-10-8-21-18(23)16-5-4-9-22(12-16)19(24)15-6-7-17(20)14(3)11-15/h6-8,10-11,13,16H,4-5,9,12H2,1-3H3
• InChIKey: QDMFITRTDZLKAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-methylbenzoyl)-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-(4-chloro-3-methylbenzoyl)-3-(1-isopropylimidazol-2-yl)piperidine
• Synonyms: 1-(4-chloro-3-methylbenzoyl)-3-(1-isopropyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1608877
• LogD (pH = 7.4): 3.7885573
• Log P: 3.8159678
• Molar Refractivity: 97.8776 cm^3
• Polarizability: 37.123943 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: 2.73
• LOG S: -4.05
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3