3-(2-chlorophenyl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one

• ChemBase ID: 484329
• Molecular Formular: C17H25ClN2O
• Molecular Mass: 308.8462
• Monoisotopic Mass: 308.16554111
• SMILES: N1(C(=O)CCc2c(Cl)cccc2)CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)CCc1ccccc1Cl)C
• InChI: InChI=1S/C17H25ClN2O/c1-19(2)15-7-5-12-20(13-11-15)17(21)10-9-14-6-3-4-8-16(14)18/h3-4,6,8,15H,5,7,9-13H2,1-2H3
• InChIKey: OIMADEZFIOCYRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-chlorophenyl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one
• Synonyms: 1-[3-(2-chlorophenyl)propanoyl]-N,N-dimethyl-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5925867
• LogD (pH = 7.4): 0.4793069
• Log P: 2.8441858
• Molar Refractivity: 88.4827 cm^3
• Polarizability: 34.452705 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: 3.15
• LOG S: -4.14
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4