2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 675242
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1CCCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C21H27FN4O/c1-24(2)20(18-6-3-4-7-19(18)22)21(27)26-13-5-12-25(14-15-26)16-17-8-10-23-11-9-17/h3-4,6-11,20H,5,12-16H2,1-2H3
• InChIKey: PVKCNBDZIRQHTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-(2-fluorophenyl)-N,N-dimethyl-2-oxo-2-[4-(4-pyridinylmethyl)-1,4-diazepan-1-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.737686
• LogD (pH = 7.4): 1.4720987
• Log P: 1.8015736
• Molar Refractivity: 105.6338 cm^3
• Polarizability: 40.613075 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.09
• LOG S: -2.39
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5