2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 695240
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CCC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: Fc1cccc(c1)C(C(=O)N1CCCN(CC1)Cc1cccnc1)N(C)C
• InChI: InChI=1S/C21H27FN4O/c1-24(2)20(18-7-3-8-19(22)14-18)21(27)26-11-5-10-25(12-13-26)16-17-6-4-9-23-15-17/h3-4,6-9,14-15,20H,5,10-13,16H2,1-2H3
• InChIKey: ICGIODYKQOGESP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-(3-fluorophenyl)-N,N-dimethyl-2-oxo-2-[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2313405
• LogD (pH = 7.4): 1.4220989
• Log P: 1.8015736
• Molar Refractivity: 105.6338 cm^3
• Polarizability: 40.613506 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