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

• ChemBase ID: 483388
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)CCn2c(ncc2)C)CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C20H27N3O2/c1-16-5-3-7-19(13-16)25-15-18-6-4-10-23(14-18)20(24)8-11-22-12-9-21-17(22)2/h3,5,7,9,12-13,18H,4,6,8,10-11,14-15H2,1-2H3
• InChIKey: IVHYGKHCCKDPDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2122421
• LogD (pH = 7.4): 1.9809979
• Log P: 2.2247121
• Molar Refractivity: 98.4944 cm^3
• Polarizability: 37.994587 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.68
• LOG S: -3.98
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6