methyl 2-[4-({4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)phenoxy]acetate

• ChemBase ID: 791205
• Molecular Formular: C22H27FN2O3
• Molecular Mass: 386.4597832
• Monoisotopic Mass: 386.20057095
• SMILES: N1(Cc2ccc(F)cc2)CCN(Cc2ccc(OCC(=O)OC)cc2)CCC1
• Canonical SMILES: COC(=O)COc1ccc(cc1)CN1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O3/c1-27-22(26)17-28-21-9-5-19(6-10-21)16-25-12-2-11-24(13-14-25)15-18-3-7-20(23)8-4-18/h3-10H,2,11-17H2,1H3
• InChIKey: LMKOVCSEEKXVHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-({4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)phenoxy]acetate
• IUPAC Traditional name: methyl 2-[4-({4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)phenoxy]acetate
• Synonyms: methyl (4-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]methyl}phenoxy)acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.035082858
• LogD (pH = 7.4): 1.6778044
• Log P: 3.155103
• Molar Refractivity: 107.6621 cm^3
• Polarizability: 41.74924 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.39
• LOG S: -3.05
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8