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

• ChemBase ID: 317807
• Molecular Formular: C22H31FN4O
• Molecular Mass: 386.5061432
• Monoisotopic Mass: 386.24818985
• SMILES: N1(C(CN(C(=O)CCn2c(ncc2)C)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C22H31FN4O/c1-17(2)21-16-27(22(28)9-13-25-14-10-24-18(25)3)12-4-11-26(21)15-19-5-7-20(23)8-6-19/h5-8,10,14,17,21H,4,9,11-13,15-16H2,1-3H3
• InChIKey: BOJPTWOEFQVUOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-3-(2-methylimidazol-1-yl)propan-1-one
• Synonyms: 1-(4-fluorobenzyl)-2-isopropyl-4-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.055122
• LogD (pH = 7.4): 1.48718
• Log P: 2.6352468
• Molar Refractivity: 109.9087 cm^3
• Polarizability: 42.254227 Å^3
• Polar Surface Area: 41.37 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: 2.87
• LOG S: -4.47
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6