2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 616527
• Molecular Formular: C20H27ClN4O2
• Molecular Mass: 390.90698
• Monoisotopic Mass: 390.1822538
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCC(CC1)(O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H27ClN4O2/c1-4-25-15(3)19(14(2)23-25)22-18(26)13-24-11-9-20(27,10-12-24)16-5-7-17(21)8-6-16/h5-8,27H,4,9-13H2,1-3H3,(H,22,26)
• InChIKey: XOQLNBZODMXTHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
• Synonyms: 2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.425219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.74274766
• LogD (pH = 7.4): 1.7361823
• Log P: 1.7884003
• Molar Refractivity: 120.7745 cm^3
• Polarizability: 41.23642 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -3.14
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5