3-(4-chlorophenyl)-1-(4-methoxypiperidin-1-yl)-3-phenylpropan-1-one

• ChemBase ID: 526280
• Molecular Formular: C21H24ClNO2
• Molecular Mass: 357.87376
• Monoisotopic Mass: 357.14955669
• SMILES: C(=O)(N1CCC(CC1)OC)CC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: COC1CCN(CC1)C(=O)CC(c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C21H24ClNO2/c1-25-19-11-13-23(14-12-19)21(24)15-20(16-5-3-2-4-6-16)17-7-9-18(22)10-8-17/h2-10,19-20H,11-15H2,1H3
• InChIKey: CPYYCMNFRUCPAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1-(4-methoxypiperidin-1-yl)-3-phenylpropan-1-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-1-(4-methoxypiperidin-1-yl)-3-phenylpropan-1-one
• Synonyms: 1-[3-(4-chlorophenyl)-3-phenylpropanoyl]-4-methoxypiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.682026
• LogD (pH = 7.4): 3.6820261
• Log P: 3.6820261
• Molar Refractivity: 101.5061 cm^3
• Polarizability: 39.52459 Å^3
• Polar Surface Area: 29.54 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: 2.72
• LOG S: -4.89
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4