3-{4-[2-(azepan-1-yl)acetyl]piperazin-1-yl}pyrazine-2-carbonitrile

• ChemBase ID: 738476
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1(N2CCN(C(=O)CN3CCCCCC3)CC2)c(C#N)nccn1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)C(=O)CN1CCCCCC1
• InChI: InChI=1S/C17H24N6O/c18-13-15-17(20-6-5-19-15)23-11-9-22(10-12-23)16(24)14-21-7-3-1-2-4-8-21/h5-6H,1-4,7-12,14H2
• InChIKey: GJBXVBMQIGOCGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[2-(azepan-1-yl)acetyl]piperazin-1-yl}pyrazine-2-carbonitrile
• IUPAC Traditional name: 3-{4-[2-(azepan-1-yl)acetyl]piperazin-1-yl}pyrazine-2-carbonitrile
• Synonyms: 3-[4-(azepan-1-ylacetyl)piperazin-1-yl]pyrazine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.0434806
• LogD (pH = 7.4): -0.27782285
• Log P: 0.74279606
• Molar Refractivity: 92.3292 cm^3
• Polarizability: 34.906406 Å^3
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.69
• LOG S: -2.45
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 3