N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxybenzamide

• ChemBase ID: 670778
• Molecular Formular: C25H28N4O4
• Molecular Mass: 448.51422
• Monoisotopic Mass: 448.2110554
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(OCCO3)cc2)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H28N4O4/c1-31-21-5-3-2-4-20(21)25(30)27-24-8-11-26-29(24)19-9-12-28(13-10-19)17-18-6-7-22-23(16-18)33-15-14-32-22/h2-8,11,16,19H,9-10,12-15,17H2,1H3,(H,27,30)
• InChIKey: RWWARDDXEBVTPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxybenzamide
• IUPAC Traditional name: N-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-2-methoxybenzamide
• Synonyms: N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.29169
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.19581762
• LogD (pH = 7.4): 1.9627794
• Log P: 2.6890223
• Molar Refractivity: 137.2325 cm^3
• Polarizability: 47.93845 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.97
• LOG S: -5.01
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 5