N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 634138
• Molecular Formular: C23H25N5O3
• Molecular Mass: 419.4763
• Monoisotopic Mass: 419.19573969
• SMILES: C(=O)(c1c(OC2CCN(C(=O)c3cnccc3)CC2)cccc1)N(Cc1[nH]ncc1)C
• Canonical SMILES: CN(C(=O)c1ccccc1OC1CCN(CC1)C(=O)c1cccnc1)Cc1ccn[nH]1
• InChI: InChI=1S/C23H25N5O3/c1-27(16-18-8-12-25-26-18)23(30)20-6-2-3-7-21(20)31-19-9-13-28(14-10-19)22(29)17-5-4-11-24-15-17/h2-8,11-12,15,19H,9-10,13-14,16H2,1H3,(H,25,26)
• InChIKey: AEDVPYDYCIBDCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-methyl-N-(2H-pyrazol-3-ylmethyl)-2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-{[1-(3-pyridinylcarbonyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97382
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9473366
• LogD (pH = 7.4): 0.952362
• Log P: 0.9524277
• Molar Refractivity: 117.8064 cm^3
• Polarizability: 43.94919 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.49
• LOG S: -4.74
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 6