3-(2-chlorophenyl)-1-[4-(methoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one

• ChemBase ID: 571177
• Molecular Formular: C22H26ClNO2
• Molecular Mass: 371.90034
• Monoisotopic Mass: 371.16520676
• SMILES: C(=O)(N1CCC(CC1)COC)CC(c1c(Cl)cccc1)c1ccccc1
• Canonical SMILES: COCC1CCN(CC1)C(=O)CC(c1ccccc1Cl)c1ccccc1
• InChI: InChI=1S/C22H26ClNO2/c1-26-16-17-11-13-24(14-12-17)22(25)15-20(18-7-3-2-4-8-18)19-9-5-6-10-21(19)23/h2-10,17,20H,11-16H2,1H3
• InChIKey: IMCBYLZULLUQQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1-[4-(methoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
• IUPAC Traditional name: 3-(2-chlorophenyl)-1-[4-(methoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
• Synonyms: 1-[3-(2-chlorophenyl)-3-phenylpropanoyl]-4-(methoxymethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.142627
• LogD (pH = 7.4): 4.142627
• Log P: 4.142627
• Molar Refractivity: 106.3241 cm^3
• Polarizability: 41.370834 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.34
• LOG S: -5.28
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5