1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase ID: 464753
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C23H28N4O/c1-16-4-6-18(3)20(12-16)22-19(14-25-26-22)15-27-10-8-23(28,9-11-27)21-7-5-17(2)13-24-21/h4-7,12-14,28H,8-11,15H2,1-3H3,(H,25,26)
• InChIKey: KVJAIOUCDKWMLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• Synonyms: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365132
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1300434
• LogD (pH = 7.4): 2.9041617
• Log P: 3.9266458
• Molar Refractivity: 113.8735 cm^3
• Polarizability: 44.57436 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -2.76
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 4