1-[(4-fluorophenyl)methyl]-4-(1H-pyrrole-3-carbonyl)-1,4-diazepane

• ChemBase ID: 550171
• Molecular Formular: C17H20FN3O
• Molecular Mass: 301.3586032
• Monoisotopic Mass: 301.1590405
• SMILES: C(=O)(c1c[nH]cc1)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)c1cc[nH]c1
• InChI: InChI=1S/C17H20FN3O/c18-16-4-2-14(3-5-16)13-20-8-1-9-21(11-10-20)17(22)15-6-7-19-12-15/h2-7,12,19H,1,8-11,13H2
• InChIKey: QVNXZUHDFMIJMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-(1H-pyrrole-3-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-4-(1H-pyrrole-3-carbonyl)-1,4-diazepane
• Synonyms: 1-(4-fluorobenzyl)-4-(1H-pyrrol-3-ylcarbonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.70583
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3383414
• LogD (pH = 7.4): 1.8766992
• Log P: 2.1253767
• Molar Refractivity: 85.4331 cm^3
• Polarizability: 31.968208 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.79
• LOG S: -2.07
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3