3-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 528575
• Molecular Formular: C22H28FN3O2
• Molecular Mass: 385.4750232
• Monoisotopic Mass: 385.21655537
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)c(=O)[nH]c(cc1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C22H28FN3O2/c1-15(2)20-14-26(22(28)19-10-5-16(3)24-21(19)27)12-4-11-25(20)13-17-6-8-18(23)9-7-17/h5-10,15,20H,4,11-14H2,1-3H3,(H,24,27)
• InChIKey: DLQJEOWCUBTVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}-6-methyl-1H-pyridin-2-one
• Synonyms: 3-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-6-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16730566
• LogD (pH = 7.4): 1.6055783
• Log P: 2.5249119
• Molar Refractivity: 110.7132 cm^3
• Polarizability: 41.44987 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.752828

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -3.98
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4