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

• ChemBase ID: 692438
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)NCCc2c[nH]nc2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C20H26N4O4/c1-27-14-19(25)24-10-7-18(8-11-24)28-17-4-2-16(3-5-17)20(26)21-9-6-15-12-22-23-13-15/h2-5,12-13,18H,6-11,14H2,1H3,(H,21,26)(H,22,23)
• InChIKey: TYDSDENUIWLXJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.226748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.28664693
• LogD (pH = 7.4): 0.28678632
• Log P: 0.28678814
• Molar Refractivity: 105.727 cm^3
• Polarizability: 39.86713 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.01
• LOG S: -3.49
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 7