1-{3-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-3-oxopropyl}azepan-2-one

• ChemBase ID: 533095
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(c2ncccc2C)CCN(C(=O)CCN2C(=O)CCCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)CCN1CCCCCC1=O
• InChI: InChI=1S/C19H28N4O2/c1-16-6-5-9-20-19(16)23-14-12-22(13-15-23)18(25)8-11-21-10-4-2-3-7-17(21)24/h5-6,9H,2-4,7-8,10-15H2,1H3
• InChIKey: QFAMVSKBSHBEBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-3-oxopropyl}azepan-2-one
• IUPAC Traditional name: 1-{3-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-3-oxopropyl}azepan-2-one
• Synonyms: 1-{3-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]-3-oxopropyl}-2-azepanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.35790512
• LogD (pH = 7.4): 1.401988
• Log P: 1.517056
• Molar Refractivity: 98.5026 cm^3
• Polarizability: 37.242477 Å^3
• Polar Surface Area: 56.75 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: 1.29
• LOG S: -2.81
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4