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

• ChemBase ID: 483806
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: N#CC1CCN(Cc2cc(OCC(CN3CCN(CC3)C)O)c(cc2)OC)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)OC
• InChI: InChI=1S/C22H34N4O3/c1-24-9-11-26(12-10-24)16-20(27)17-29-22-13-19(3-4-21(22)28-2)15-25-7-5-18(14-23)6-8-25/h3-4,13,18,20,27H,5-12,15-17H2,1-2H3
• InChIKey: FVDWSLNNAIWEEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078741
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.480382
• LogD (pH = 7.4): -0.118497156
• Log P: 0.9657887
• Molar Refractivity: 114.92 cm^3
• Polarizability: 44.727364 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.34
• LOG S: -1.68
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 8