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

• ChemBase ID: 599299
• Molecular Formular: C19H24ClN3O
• Molecular Mass: 345.86636
• Monoisotopic Mass: 345.16079008
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)c2c(c(ccc2)C)Cl)CCC1
• Canonical SMILES: O=C(c1cccc(c1Cl)C)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C19H24ClN3O/c1-13(2)23-11-9-21-18(23)15-7-5-10-22(12-15)19(24)16-8-4-6-14(3)17(16)20/h4,6,8-9,11,13,15H,5,7,10,12H2,1-3H3
• InChIKey: NYKDPQBHLPAHNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.160888
• LogD (pH = 7.4): 3.7885573
• Log P: 3.8159678
• Molar Refractivity: 97.8776 cm^3
• Polarizability: 37.138103 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: 3.07
• LOG S: -4.34
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3