3-(2-methoxyphenyl)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 855950
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(C2CN(C(=O)CCc3c(OC)cccc3)CCC2)n(ccn1)C
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C19H25N3O2/c1-21-13-11-20-19(21)16-7-5-12-22(14-16)18(23)10-9-15-6-3-4-8-17(15)24-2/h3-4,6,8,11,13,16H,5,7,9-10,12,14H2,1-2H3
• InChIKey: CHUPXRTYUVRGPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-methoxyphenyl)-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 1-[3-(2-methoxyphenyl)propanoyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5097973
• LogD (pH = 7.4): 2.1613967
• Log P: 2.1921813
• Molar Refractivity: 93.9798 cm^3
• Polarizability: 36.22385 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.06
• LOG S: -3.35
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5