2-[1-(1-methylpiperidin-4-yl)-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase ID: 340819
• Molecular Formular: C23H33N5O2
• Molecular Mass: 411.54042
• Monoisotopic Mass: 411.26342532
• SMILES: N1(C(CN(CC1)Cc1ccc(Oc2ncccn2)cc1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C23H33N5O2/c1-26-12-7-20(8-13-26)28-15-14-27(18-21(28)9-16-29)17-19-3-5-22(6-4-19)30-23-24-10-2-11-25-23/h2-6,10-11,20-21,29H,7-9,12-18H2,1H3
• InChIKey: MBOUDOXMGOPCSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-methylpiperidin-4-yl)-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(1-methylpiperidin-4-yl)-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl]ethanol
• Synonyms: 2-{1-(1-methyl-4-piperidinyl)-4-[4-(2-pyrimidinyloxy)benzyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.870349
• LogD (pH = 7.4): -0.7450766
• Log P: 1.473756
• Molar Refractivity: 119.7809 cm^3
• Polarizability: 46.55422 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.7
• LOG S: -0.69
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 7