2-methoxy-N-{1-[1-(quinolin-8-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 861447
• Molecular Formular: C26H27N5O2
• Molecular Mass: 441.52488
• Monoisotopic Mass: 441.21647513
• SMILES: c1(n(ncc1)C1CCN(Cc2c3ncccc3ccc2)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C26H27N5O2/c1-33-23-10-3-2-9-22(23)26(32)29-24-11-15-28-31(24)21-12-16-30(17-13-21)18-20-7-4-6-19-8-5-14-27-25(19)20/h2-11,14-15,21H,12-13,16-18H2,1H3,(H,29,32)
• InChIKey: WKJMEHOPRBJVII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-{1-[1-(quinolin-8-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: 2-methoxy-N-{2-[1-(quinolin-8-ylmethyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: 2-methoxy-N-{1-[1-(8-quinolinylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291704
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.21023442
• LogD (pH = 7.4): 1.8645735
• Log P: 3.3335443
• Molar Refractivity: 140.1964 cm^3
• Polarizability: 50.253815 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.93
• LOG S: -5.48
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5