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

• ChemBase ID: 587419
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: c1(c(n(nc1)C)C)C(NC(=O)c1c(OC2CCN(C(=O)COC)CC2)cccc1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)NC(c1cnn(c1C)C)C
• InChI: InChI=1S/C22H30N4O4/c1-15(19-13-23-25(3)16(19)2)24-22(28)18-7-5-6-8-20(18)30-17-9-11-26(12-10-17)21(27)14-29-4/h5-8,13,15,17H,9-12,14H2,1-4H3,(H,24,28)
• InChIKey: QQCGTRNAKJEWFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1284895
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.73771083
• LogD (pH = 7.4): 0.7379364
• Log P: 0.73793936
• Molar Refractivity: 125.7565 cm^3
• Polarizability: 43.381805 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: 6
• H Donor: 1
• Log P: 0.58
• LOG S: -4.55
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6