3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-[3-(1H-pyrazol-1-yl)propyl]benzamide

• ChemBase ID: 505264
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: N1(C(=O)C)CCC(Oc2cc(C(=O)NCCCn3nccc3)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)NCCCn1cccn1
• InChI: InChI=1S/C21H28N4O4/c1-16(26)24-13-7-18(8-14-24)29-20-15-17(5-6-19(20)28-2)21(27)22-9-3-11-25-12-4-10-23-25/h4-6,10,12,15,18H,3,7-9,11,13-14H2,1-2H3,(H,22,27)
• InChIKey: UFKDRDXHMGTIIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-[3-(1H-pyrazol-1-yl)propyl]benzamide
• IUPAC Traditional name: 3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-[3-(pyrazol-1-yl)propyl]benzamide
• Synonyms: 3-[(1-acetyl-4-piperidinyl)oxy]-4-methoxy-N-[3-(1H-pyrazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.709683
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2753243
• LogD (pH = 7.4): 0.27545905
• Log P: 0.27546078
• Molar Refractivity: 120.5396 cm^3
• Polarizability: 41.68869 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.01
• LOG S: -3.89
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 7