6-[4-(2,3-dihydro-1H-indene-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 503295
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: C(=O)(C1c2c(CC1)cccc2)N1CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)C1CCc2c1cccc2
• InChI: InChI=1S/C20H20N4O/c21-13-15-5-8-19(22-14-15)23-9-11-24(12-10-23)20(25)18-7-6-16-3-1-2-4-17(16)18/h1-5,8,14,18H,6-7,9-12H2
• InChIKey: CEIOTHAJBXAVKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(2,3-dihydro-1H-indene-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 6-[4-(2,3-dihydro-1H-indene-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• Synonyms: 6-[4-(2,3-dihydro-1H-inden-1-ylcarbonyl)piperazin-1-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.814767
• LogD (pH = 7.4): 2.815201
• Log P: 2.8152065
• Molar Refractivity: 97.2215 cm^3
• Polarizability: 36.472675 Å^3
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.46
• LOG S: -3.99
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 2