1-[4-(3-fluorophenyl)benzoyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one

• ChemBase ID: 568902
• Molecular Formular: C24H22FN3O2
• Molecular Mass: 403.4487832
• Monoisotopic Mass: 403.16960518
• SMILES: N1(C(=O)CCN(C(=O)c2ccc(c3cc(F)ccc3)cc2)CC1)Cc1ccncc1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)C(=O)N1CCC(=O)N(CC1)Cc1ccncc1
• InChI: InChI=1S/C24H22FN3O2/c25-22-3-1-2-21(16-22)19-4-6-20(7-5-19)24(30)27-13-10-23(29)28(15-14-27)17-18-8-11-26-12-9-18/h1-9,11-12,16H,10,13-15,17H2
• InChIKey: QFKQXKHSWAALDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-fluorophenyl)benzoyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[4-(3-fluorophenyl)benzoyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• Synonyms: 1-[(3'-fluoro-4-biphenylyl)carbonyl]-4-(4-pyridinylmethyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6422431
• LogD (pH = 7.4): 2.7502272
• Log P: 2.7518468
• Molar Refractivity: 113.1687 cm^3
• Polarizability: 43.972977 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.89
• LOG S: -3.67
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4