[1-(1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol

• ChemBase ID: 604902
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C22H32N4O/c1-18-5-6-22(26-11-3-9-23-26)20(14-18)15-24-10-2-4-21(16-24)25-12-7-19(17-27)8-13-25/h3,5-6,9,11,14,19,21,27H,2,4,7-8,10,12-13,15-17H2,1H3
• InChIKey: JTQPAFKRQLWZKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(1-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol
• Synonyms: {1'-[5-methyl-2-(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): -1.1630242
• LogD (pH = 7.4): 0.3734789
• Log P: 2.776752
• Molar Refractivity: 111.7762 cm^3
• Polarizability: 43.505356 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: 2.85
• LOG S: -2.94
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5