1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase ID: 522882
• Molecular Formular: C17H23ClN4O
• Molecular Mass: 334.84372
• Monoisotopic Mass: 334.15603906
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C17H23ClN4O/c1-12-4-5-15(19-10-12)17(23)6-8-22(9-7-17)11-14-13(2)20-21(3)16(14)18/h4-5,10,23H,6-9,11H2,1-3H3
• InChIKey: FVPHWSKNIBZZOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.399261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.265388
• LogD (pH = 7.4): 1.2303046
• Log P: 1.4408288
• Molar Refractivity: 103.6403 cm^3
• Polarizability: 35.49078 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.51
• LOG S: -1.07
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 3