[1-(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol

• ChemBase ID: 710915
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1(nccc1)c1ccc(CN2CC(N3CCC(CC3)CO)CCC2)cc1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H30N4O/c26-17-19-8-13-24(14-9-19)21-3-1-11-23(16-21)15-18-4-6-20(7-5-18)25-12-2-10-22-25/h2,4-7,10,12,19,21,26H,1,3,8-9,11,13-17H2
• InChIKey: BZXHDMJLSROGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(1-{[4-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol
• Synonyms: {1'-[4-(1H-pyrazol-1-yl)benzyl]-1,3'-bipiperidin-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.46719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5967058
• LogD (pH = 7.4): -0.068091534
• Log P: 2.2633305
• Molar Refractivity: 106.735 cm^3
• Polarizability: 41.739765 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.21
• LOG S: -2.92
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5