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

• ChemBase ID: 333862
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(C(N(C(=O)CN2CCC(CC2)c2ccccc2)C)C)c([nH]nc1C)C
• Canonical SMILES: O=C(N(C(c1c(C)n[nH]c1C)C)C)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-15-21(16(2)23-22-15)17(3)24(4)20(26)14-25-12-10-19(11-13-25)18-8-6-5-7-9-18/h5-9,17,19H,10-14H2,1-4H3,(H,22,23)
• InChIKey: USDGFBPOFDZKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.012277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07938038
• LogD (pH = 7.4): 1.8112068
• Log P: 2.355915
• Molar Refractivity: 106.9339 cm^3
• Polarizability: 40.59989 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -3.89
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5