1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-[4-(propan-2-yl)morpholin-2-yl]ethan-1-one

• ChemBase ID: 596525
• Molecular Formular: C20H30FN3O2
• Molecular Mass: 363.4695032
• Monoisotopic Mass: 363.23220544
• SMILES: C(=O)(N1CCN(c2ccc(cc2)F)CCC1)CC1CN(C(C)C)CCO1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C20H30FN3O2/c1-16(2)24-12-13-26-19(15-24)14-20(25)23-9-3-8-22(10-11-23)18-6-4-17(21)5-7-18/h4-7,16,19H,3,8-15H2,1-2H3
• InChIKey: RXUINWFMRIXMIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-[4-(propan-2-yl)morpholin-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(4-isopropylmorpholin-2-yl)ethanone
• Synonyms: 1-(4-fluorophenyl)-4-[(4-isopropyl-2-morpholinyl)acetyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.11990818
• LogD (pH = 7.4): 1.7660961
• Log P: 2.1011262
• Molar Refractivity: 101.9302 cm^3
• Polarizability: 38.885315 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.99
• LOG S: -3.55
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4