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

• ChemBase ID: 844806
• Molecular Formular: C19H24ClN3O3
• Molecular Mass: 377.86516
• Monoisotopic Mass: 377.15061932
• SMILES: c1(C2CN(C(=O)COc3c(Cl)cccc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)COc1ccccc1Cl
• InChI: InChI=1S/C19H24ClN3O3/c1-25-12-11-22-10-8-21-19(22)15-5-4-9-23(13-15)18(24)14-26-17-7-3-2-6-16(17)20/h2-3,6-8,10,15H,4-5,9,11-14H2,1H3
• InChIKey: NAVLDYQSDDPWEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.577671
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4863125
• LogD (pH = 7.4): 2.117096
• Log P: 2.144917
• Molar Refractivity: 100.0041 cm^3
• Polarizability: 38.839092 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.82
• LOG S: -3.51
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 7