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

• ChemBase ID: 452859
• Molecular Formular: C21H29FN4O
• Molecular Mass: 372.4795632
• Monoisotopic Mass: 372.23253979
• SMILES: N1(C(CN(C(=O)CCn2cncc2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)CCn1ccnc1
• InChI: InChI=1S/C21H29FN4O/c1-17(2)20-15-26(21(27)8-12-24-13-9-23-16-24)11-3-10-25(20)14-18-4-6-19(22)7-5-18/h4-7,9,13,16-17,20H,3,8,10-12,14-15H2,1-2H3
• InChIKey: MMDUTXUJLKRZRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6981679
• LogD (pH = 7.4): 1.5396113
• Log P: 2.512182
• Molar Refractivity: 105.468 cm^3
• Polarizability: 40.49132 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: 2.79
• LOG S: -4.3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6