2-(2-chlorophenyl)-1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 505861
• Molecular Formular: C20H24ClN3O
• Molecular Mass: 357.87706
• Monoisotopic Mass: 357.16079008
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)Cc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H24ClN3O/c21-18-6-2-1-4-16(18)12-19(25)23-10-3-5-17(14-23)20-22-9-11-24(20)13-15-7-8-15/h1-2,4,6,9,11,15,17H,3,5,7-8,10,12-14H2
• InChIKey: VYJMECJAJBXDTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2-chlorophenyl)-1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• Synonyms: 1-[(2-chlorophenyl)acetyl]-3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6232667
• LogD (pH = 7.4): 3.2611225
• Log P: 3.289906
• Molar Refractivity: 99.6624 cm^3
• Polarizability: 38.527462 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.12
• LOG S: -4.47
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5