6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridine-2-carbonitrile

• ChemBase ID: 352998
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: n1c(Oc2c(CN3CCN(CC3)C)cccc2)cccc1C#N
• Canonical SMILES: N#Cc1cccc(n1)Oc1ccccc1CN1CCN(CC1)C
• InChI: InChI=1S/C18H20N4O/c1-21-9-11-22(12-10-21)14-15-5-2-3-7-17(15)23-18-8-4-6-16(13-19)20-18/h2-8H,9-12,14H2,1H3
• InChIKey: GJMOBNXRSIYNQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridine-2-carbonitrile
• IUPAC Traditional name: 6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridine-2-carbonitrile
• Synonyms: 6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.35028452
• LogD (pH = 7.4): 2.1206045
• Log P: 2.880781
• Molar Refractivity: 90.3978 cm^3
• Polarizability: 34.975243 Å^3
• Polar Surface Area: 52.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.24
• LOG S: -1.76
• Polar Surface Area: 52.39 Å^2
• Rotatable Bonds: 4