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

• ChemBase ID: 732626
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: c1(c(n(nc1)CC)C)CN1CCC(Oc2ccc(C(=O)NCc3ncccc3)cc2)CC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C25H31N5O2/c1-3-30-19(2)21(16-28-30)18-29-14-11-24(12-15-29)32-23-9-7-20(8-10-23)25(31)27-17-22-6-4-5-13-26-22/h4-10,13,16,24H,3,11-12,14-15,17-18H2,1-2H3,(H,27,31)
• InChIKey: BVYMZUNJAVTZQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.896722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.20678453
• LogD (pH = 7.4): 1.5663681
• Log P: 2.2136722
• Molar Refractivity: 137.2952 cm^3
• Polarizability: 47.980595 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: 2.24
• LOG S: -5.54
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7