1-({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}methyl)piperidine-3-carbonitrile

• ChemBase ID: 685432
• Molecular Formular: C21H32N4O
• Molecular Mass: 356.50498
• Monoisotopic Mass: 356.25761166
• SMILES: N1(Cc2c(OCCCN3CCN(CC3)C)cccc2)CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)Cc1ccccc1OCCCN1CCN(CC1)C
• InChI: InChI=1S/C21H32N4O/c1-23-11-13-24(14-12-23)10-5-15-26-21-8-3-2-7-20(21)18-25-9-4-6-19(16-22)17-25/h2-3,7-8,19H,4-6,9-15,17-18H2,1H3
• InChIKey: JTDASDURFMOAMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}methyl)piperidine-3-carbonitrile
• IUPAC Traditional name: 1-({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}methyl)piperidine-3-carbonitrile
• Synonyms: 1-{2-[3-(4-methylpiperazin-1-yl)propoxy]benzyl}piperidine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7388393
• LogD (pH = 7.4): 0.7964065
• Log P: 1.9696621
• Molar Refractivity: 107.2057 cm^3
• Polarizability: 41.60232 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.1
• LOG S: -2.0
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 7