1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 837534
• Molecular Formular: C18H24FN5O
• Molecular Mass: 345.4144632
• Monoisotopic Mass: 345.19648863
• SMILES: n1cnn(c1)CCCC(=O)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C18H24FN5O/c19-17-6-4-16(5-7-17)13-22-8-2-9-23(12-11-22)18(25)3-1-10-24-15-20-14-21-24/h4-7,14-15H,1-3,8-13H2
• InChIKey: ALFPRKHQFIRCKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: 1-(4-fluorobenzyl)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.72835904
• LogD (pH = 7.4): 0.8491217
• Log P: 1.1329074
• Molar Refractivity: 107.0346 cm^3
• Polarizability: 35.944824 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.99
• LOG S: -2.56
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6