4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[3-(1H-pyrazol-1-yl)propyl]benzamide

• ChemBase ID: 459977
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)NCCCn2nccc2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCCn1cccn1
• InChI: InChI=1S/C21H28N4O4/c1-28-16-20(26)24-14-8-19(9-15-24)29-18-6-4-17(5-7-18)21(27)22-10-2-12-25-13-3-11-23-25/h3-7,11,13,19H,2,8-10,12,14-16H2,1H3,(H,22,27)
• InChIKey: KDJUDYGBJMSDQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[3-(1H-pyrazol-1-yl)propyl]benzamide
• IUPAC Traditional name: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[3-(pyrazol-1-yl)propyl]benzamide
• Synonyms: 4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-[3-(1H-pyrazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063517
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.25887406
• LogD (pH = 7.4): 0.25900877
• Log P: 0.2590105
• Molar Refractivity: 120.5298 cm^3
• Polarizability: 41.702873 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.66
• LOG S: -3.89
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8