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

• ChemBase ID: 351203
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1n[nH]c(c1)CC(C)C)Cc1ccccc1
• InChI: InChI=1S/C21H31N3O/c1-17(2)12-19-13-20(23-22-19)15-24-10-8-21(16-25,9-11-24)14-18-6-4-3-5-7-18/h3-7,13,17,25H,8-12,14-16H2,1-2H3,(H,22,23)
• InChIKey: MEUJDJYNDMEGHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-benzyl-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)methanol
• IUPAC Traditional name: (4-benzyl-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)methanol
• Synonyms: {4-benzyl-1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.282092
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4909511
• LogD (pH = 7.4): 3.1310737
• Log P: 3.4890037
• Molar Refractivity: 104.2256 cm^3
• Polarizability: 40.104397 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.46
• LOG S: -3.31
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6