N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(2-ethoxyacetyl)piperidine-2-carboxamide

• ChemBase ID: 866121
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)COCC)CCCC2)cc1
• Canonical SMILES: CCOCC(=O)N1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H28N4O3/c1-4-28-14-20(26)24-12-6-5-7-19(24)21(27)22-17-8-10-18(11-9-17)25-16(3)13-15(2)23-25/h8-11,13,19H,4-7,12,14H2,1-3H3,(H,22,27)
• InChIKey: VBXVDRBFZBWTJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(2-ethoxyacetyl)piperidine-2-carboxamide
• IUPAC Traditional name: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(2-ethoxyacetyl)piperidine-2-carboxamide
• Synonyms: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(ethoxyacetyl)piperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.352239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9897934
• LogD (pH = 7.4): 1.9910913
• Log P: 1.9911078
• Molar Refractivity: 109.8134 cm^3
• Polarizability: 41.71485 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -4.16
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6