2-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridine-3-carbonitrile

• ChemBase ID: 661810
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(c(C#N)cccn1)Oc1c(CN2CCN(CC2)C)cccc1
• Canonical SMILES: N#Cc1cccnc1Oc1ccccc1CN1CCN(CC1)C
• InChI: InChI=1S/C18H20N4O/c1-21-9-11-22(12-10-21)14-16-5-2-3-7-17(16)23-18-15(13-19)6-4-8-20-18/h2-8H,9-12,14H2,1H3
• InChIKey: VCEVLQCHCRWADD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridine-3-carbonitrile
• Synonyms: 2-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.022925626
• LogD (pH = 7.4): 1.746382
• Log P: 2.4949307
• Molar Refractivity: 90.7698 cm^3
• Polarizability: 34.971966 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: 1.17
• LOG S: -1.71
• Polar Surface Area: 52.39 Å^2
• Rotatable Bonds: 4