3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)-3-phenylpropan-1-one

• ChemBase ID: 559223
• Molecular Formular: C21H25ClN2O
• Molecular Mass: 356.889
• Monoisotopic Mass: 356.16554111
• SMILES: C(=O)(N1CCN(CCC1)C)CC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)CC(c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C21H25ClN2O/c1-23-12-5-13-24(15-14-23)21(25)16-20(17-6-3-2-4-7-17)18-8-10-19(22)11-9-18/h2-4,6-11,20H,5,12-16H2,1H3
• InChIKey: ATZGYSHQOCKDJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)-3-phenylpropan-1-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)-3-phenylpropan-1-one
• Synonyms: 1-[3-(4-chlorophenyl)-3-phenylpropanoyl]-4-methyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1076941
• LogD (pH = 7.4): 2.8770323
• Log P: 3.6279194
• Molar Refractivity: 103.9461 cm^3
• Polarizability: 40.366417 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.69
• LOG S: -3.78
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4