N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 760784
• Molecular Formular: C24H35N5O2
• Molecular Mass: 425.567
• Monoisotopic Mass: 425.27907539
• SMILES: n1n(cc(c1)CNC(=O)c1cc(OC2CCN(C3CCN(CC3)C)CC2)ccc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1cccc(c1)OC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C24H35N5O2/c1-3-29-18-19(17-26-29)16-25-24(30)20-5-4-6-23(15-20)31-22-9-13-28(14-10-22)21-7-11-27(2)12-8-21/h4-6,15,17-18,21-22H,3,7-14,16H2,1-2H3,(H,25,30)
• InChIKey: HKWAXTIALVJLPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(1-ethylpyrazol-4-yl)methyl]-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463784
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5271459
• LogD (pH = 7.4): -0.96514386
• Log P: 1.4526443
• Molar Refractivity: 135.6631 cm^3
• Polarizability: 47.531273 Å^3
• Polar Surface Area: 62.63 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: 1.36
• LOG S: -4.32
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6