2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase ID: 352156
• Molecular Formular: C24H37N5O
• Molecular Mass: 411.58348
• Monoisotopic Mass: 411.29981083
• SMILES: N1(C(CN(CC1)Cc1ccc(n2nccc2)cc1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C24H37N5O/c1-20(2)27-13-8-22(9-14-27)28-16-15-26(19-24(28)10-17-30)18-21-4-6-23(7-5-21)29-12-3-11-25-29/h3-7,11-12,20,22,24,30H,8-10,13-19H2,1-2H3
• InChIKey: WBZPKMDWPKCNFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-[1-(1-isopropylpiperidin-4-yl)-4-{[4-(pyrazol-1-yl)phenyl]methyl}piperazin-2-yl]ethanol
• Synonyms: 2-{1-(1-isopropyl-4-piperidinyl)-4-[4-(1H-pyrazol-1-yl)benzyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.886588
• LogD (pH = 7.4): -0.873659
• Log P: 2.0773945
• Molar Refractivity: 124.4589 cm^3
• Polarizability: 48.798843 Å^3
• Polar Surface Area: 47.77 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: 2.95
• LOG S: -1.98
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 6