N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[3-(3-phenylpropanoyl)piperidin-1-yl]acetamide

• ChemBase ID: 792002
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)CN1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-16-19(14-24(2)23-16)22-21(27)15-25-12-6-9-18(13-25)20(26)11-10-17-7-4-3-5-8-17/h3-5,7-8,14,18H,6,9-13,15H2,1-2H3,(H,22,27)
• InChIKey: SFQPDEYZOMDIQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[3-(3-phenylpropanoyl)piperidin-1-yl]acetamide
• IUPAC Traditional name: N-(1,3-dimethylpyrazol-4-yl)-2-[3-(3-phenylpropanoyl)piperidin-1-yl]acetamide
• Synonyms: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[3-(3-phenylpropanoyl)-1-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.327628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5740225
• LogD (pH = 7.4): 2.460302
• Log P: 2.499237
• Molar Refractivity: 118.9468 cm^3
• Polarizability: 40.736458 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -4.08
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7