1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-(methylamino)ethan-1-one

• ChemBase ID: 353229
• Molecular Formular: C18H28FN3O
• Molecular Mass: 321.4328232
• Monoisotopic Mass: 321.22164075
• SMILES: N1(C(CN(C(=O)CNC)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CNCC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H28FN3O/c1-14(2)17-13-22(18(23)11-20-3)10-4-9-21(17)12-15-5-7-16(19)8-6-15/h5-8,14,17,20H,4,9-13H2,1-3H3
• InChIKey: RVIHQXBQPAGLGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-(methylamino)ethan-1-one
• IUPAC Traditional name: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-2-(methylamino)ethanone
• Synonyms: 2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-N-methyl-2-oxoethanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -3.6

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3694592
• LogD (pH = 7.4): -0.085566595
• Log P: 2.003839
• Molar Refractivity: 91.5525 cm^3
• Polarizability: 35.60582 Å^3
• Polar Surface Area: 35.58 Å^2