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

• ChemBase ID: 471878
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: N#CC1(CCN(Cc2ccc(OCC(CN3CCN(CC3)C)O)cc2)CC1)C
• Canonical SMILES: N#CC1(C)CCN(CC1)Cc1ccc(cc1)OCC(CN1CCN(CC1)C)O
• InChI: InChI=1S/C22H34N4O2/c1-22(18-23)7-9-25(10-8-22)15-19-3-5-21(6-4-19)28-17-20(27)16-26-13-11-24(2)12-14-26/h3-6,20,27H,7-17H2,1-2H3
• InChIKey: MWECURSVWKTNKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078925
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.3554888
• LogD (pH = 7.4): 0.17885801
• Log P: 1.6794742
• Molar Refractivity: 112.9578 cm^3
• Polarizability: 44.051823 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.06
• LOG S: -2.18
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 7