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

• ChemBase ID: 848928
• Molecular Formular: C20H24ClN3O
• Molecular Mass: 357.87706
• Monoisotopic Mass: 357.16079008
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2cc(c(cc2)C)Cl)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)C)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H24ClN3O/c1-14-4-7-16(11-18(14)21)20(25)24-9-2-3-17(13-24)19-22-8-10-23(19)12-15-5-6-15/h4,7-8,10-11,15,17H,2-3,5-6,9,12-13H2,1H3
• InChIKey: RXTNOWGIAWYGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1565247
• LogD (pH = 7.4): 3.7943785
• Log P: 3.823162
• Molar Refractivity: 100.6522 cm^3
• Polarizability: 38.23601 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.78
• LOG S: -4.18
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4