1-[(4-fluorophenyl)methyl]-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 522577
• Molecular Formular: C21H31FN4
• Molecular Mass: 358.4960432
• Monoisotopic Mass: 358.25327523
• SMILES: N1(C(CN(CCn2c(ncc2)C)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)CCn1ccnc1C)C
• InChI: InChI=1S/C21H31FN4/c1-17(2)21-16-24(13-14-25-12-9-23-18(25)3)10-4-11-26(21)15-19-5-7-20(22)8-6-19/h5-9,12,17,21H,4,10-11,13-16H2,1-3H3
• InChIKey: WKLOKGGELGBBDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-[2-(2-methylimidazol-1-yl)ethyl]-1,4-diazepane
• Synonyms: 1-(4-fluorobenzyl)-2-isopropyl-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3327734
• LogD (pH = 7.4): 0.7600088
• Log P: 3.2984858
• Molar Refractivity: 105.5282 cm^3
• Polarizability: 40.64931 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.05
• LOG S: -3.41
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6