{4-benzyl-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}methanol

• ChemBase ID: 580624
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(nc(nc(c1)N1CCC(Cc2ccccc2)(CC1)CO)C)n1nccc1
• Canonical SMILES: OCC1(CCN(CC1)c1nc(C)nc(c1)n1cccn1)Cc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-17-23-19(14-20(24-17)26-11-5-10-22-26)25-12-8-21(16-27,9-13-25)15-18-6-3-2-4-7-18/h2-7,10-11,14,27H,8-9,12-13,15-16H2,1H3
• InChIKey: VYSUANFIXQLYBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-benzyl-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}methanol
• IUPAC Traditional name: {4-benzyl-1-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}methanol
• Synonyms: {4-benzyl-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094916
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.589821
• LogD (pH = 7.4): 3.7082405
• Log P: 3.7853549
• Molar Refractivity: 108.4004 cm^3
• Polarizability: 40.14432 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -4.67
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5