5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 605079
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(C(=O)N2CCN(CCC2)CCCc2ccccc2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c24-19-10-9-18(16-21-19)20(25)23-13-5-12-22(14-15-23)11-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-10,16H,4-5,8,11-15H2,(H,21,24)
• InChIKey: SWNVLOGQEJHDFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.591524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4926001
• LogD (pH = 7.4): 0.23963219
• Log P: 1.4571075
• Molar Refractivity: 100.5442 cm^3
• Polarizability: 38.03761 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: 1.31
• LOG S: -2.79
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5