6-{4-[(3-cyanophenyl)methyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 859936
• Molecular Formular: C18H17N5
• Molecular Mass: 303.36108
• Monoisotopic Mass: 303.14839557
• SMILES: N1(c2ncc(C#N)cc2)CCN(Cc2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)Cc1cccc(c1)C#N
• InChI: InChI=1S/C18H17N5/c19-11-15-2-1-3-16(10-15)14-22-6-8-23(9-7-22)18-5-4-17(12-20)13-21-18/h1-5,10,13H,6-9,14H2
• InChIKey: UIJMUHIBVONJCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(3-cyanophenyl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 6-{4-[(3-cyanophenyl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• Synonyms: 6-[4-(3-cyanobenzyl)piperazin-1-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1708008
• LogD (pH = 7.4): 2.5770712
• Log P: 2.74186
• Molar Refractivity: 90.7491 cm^3
• Polarizability: 33.83045 Å^3
• Polar Surface Area: 66.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.43
• LOG S: -1.89
• Polar Surface Area: 66.95 Å^2
• Rotatable Bonds: 3