3-(1H-imidazol-1-yl)-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butan-1-one

• ChemBase ID: 489140
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: C(=O)(CC(n1cncc1)C)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCCN(CC1)CCCc1ccccc1)CC(n1cncc1)C
• InChI: InChI=1S/C21H30N4O/c1-19(25-14-10-22-18-25)17-21(26)24-13-6-12-23(15-16-24)11-5-9-20-7-3-2-4-8-20/h2-4,7-8,10,14,18-19H,5-6,9,11-13,15-17H2,1H3
• InChIKey: GWTFEBDQAAGKDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-yl)-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butan-1-one
• IUPAC Traditional name: 3-(imidazol-1-yl)-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butan-1-one
• Synonyms: 1-[3-(1H-imidazol-1-yl)butanoyl]-4-(3-phenylpropyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.252161
• LogD (pH = 7.4): 0.9482602
• Log P: 2.2152147
• Molar Refractivity: 105.612 cm^3
• Polarizability: 40.771584 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.74
• LOG S: -4.12
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7