N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 506168
• Molecular Formular: C26H33N5O2
• Molecular Mass: 447.57252
• Monoisotopic Mass: 447.26342532
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C26H33N5O2/c1-4-31-20(3)25(19(2)29-31)17-28-26(32)21-8-10-23(11-9-21)33-24-12-15-30(16-13-24)18-22-7-5-6-14-27-22/h5-11,14,24H,4,12-13,15-18H2,1-3H3,(H,28,32)
• InChIKey: PEFWBBWWYOWQTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.933322
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6807892
• LogD (pH = 7.4): 2.1478224
• Log P: 2.3450422
• Molar Refractivity: 141.8867 cm^3
• Polarizability: 49.742065 Å^3
• Polar Surface Area: 72.28 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: 2.46
• LOG S: -5.99
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7