1-[4-(dimethylamino)azepan-1-yl]-3-phenoxypropan-1-one

• ChemBase ID: 685171
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(C(=O)CCOc2ccccc2)CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C17H26N2O2/c1-18(2)15-7-6-12-19(13-10-15)17(20)11-14-21-16-8-4-3-5-9-16/h3-5,8-9,15H,6-7,10-14H2,1-2H3
• InChIKey: BQJODKNCUSSQFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)azepan-1-yl]-3-phenoxypropan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)azepan-1-yl]-3-phenoxypropan-1-one
• Synonyms: N,N-dimethyl-1-(3-phenoxypropanoyl)-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7216234
• LogD (pH = 7.4): -0.64972997
• Log P: 1.7151489
• Molar Refractivity: 85.0165 cm^3
• Polarizability: 33.2702 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.25
• LOG S: -3.24
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5