4,6-dimethyl-3-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 792994
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-17-16-18(2)23-21(26)20(17)22(27)25-13-7-12-24(14-15-25)11-6-10-19-8-4-3-5-9-19/h3-5,8-9,16H,6-7,10-15H2,1-2H3,(H,23,26)
• InChIKey: GQJDVKHJXLEQBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-3-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4,6-dimethyl-3-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 4,6-dimethyl-3-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.035521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8950658
• LogD (pH = 7.4): 0.83728963
• Log P: 2.054731
• Molar Refractivity: 110.7204 cm^3
• Polarizability: 41.723682 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -4.01
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5