1-(4-fluorophenyl)-4-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]butane-1,4-dione

• ChemBase ID: 531103
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C21H24FN3O2/c1-16-15-19(9-10-23-16)24-11-2-12-25(14-13-24)21(27)8-7-20(26)17-3-5-18(22)6-4-17/h3-6,9-10,15H,2,7-8,11-14H2,1H3
• InChIKey: UUNIQRHCLFQEAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]butane-1,4-dione
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]butane-1,4-dione
• Synonyms: 1-(4-fluorophenyl)-4-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-oxo-1-butanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 2.59
• LOG S: -4.11

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.01324
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4028282
• LogD (pH = 7.4): 0.59777546
• Log P: 1.8507648
• Molar Refractivity: 103.0347 cm^3
• Polarizability: 38.698627 Å^3
• Polar Surface Area: 53.51 Å^2