3-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-N,N-dimethylaniline

• ChemBase ID: 824906
• Molecular Formular: C21H26FN3O
• Molecular Mass: 355.4490432
• Monoisotopic Mass: 355.20599069
• SMILES: C(=O)(N1CCN(Cc2ccc(F)cc2)CCC1)c1cc(N(C)C)ccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C21H26FN3O/c1-23(2)20-6-3-5-18(15-20)21(26)25-12-4-11-24(13-14-25)16-17-7-9-19(22)10-8-17/h3,5-10,15H,4,11-14,16H2,1-2H3
• InChIKey: SGXGPMXYVZKBQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-N,N-dimethylaniline
• IUPAC Traditional name: 3-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-N,N-dimethylaniline
• Synonyms: (3-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}phenyl)dimethylamine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3698541
• LogD (pH = 7.4): 2.9087355
• Log P: 3.1535366
• Molar Refractivity: 105.1029 cm^3
• Polarizability: 39.06915 Å^3
• Polar Surface Area: 26.79 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0
• Log P: 2.47
• LOG S: -3.9
• Polar Surface Area: 26.79 Å^2