N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 673909
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: n1(c(cc(n1)C)CNC(=O)c1c(OC2CCN(C(=O)COC)CC2)cccc1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C21H28N4O4/c1-15-12-16(24(2)23-15)13-22-21(27)18-6-4-5-7-19(18)29-17-8-10-25(11-9-17)20(26)14-28-3/h4-7,12,17H,8-11,13-14H2,1-3H3,(H,22,27)
• InChIKey: OKVWJQQJVLBERV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-{[1-(methoxyacetyl)piperidin-4-yl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.114617
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17232643
• LogD (pH = 7.4): 0.17316355
• Log P: 0.1731743
• Molar Refractivity: 120.657 cm^3
• Polarizability: 41.546635 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.8
• LOG S: -2.8
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 7