2-methoxy-N-[1-(1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase ID: 495891
• Molecular Formular: C26H32N4O3
• Molecular Mass: 448.55728
• Monoisotopic Mass: 448.2474409
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(OC(C)C)cc1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C26H32N4O3/c1-19(2)33-22-10-8-20(9-11-22)18-29-16-13-21(14-17-29)30-25(12-15-27-30)28-26(31)23-6-4-5-7-24(23)32-3/h4-12,15,19,21H,13-14,16-18H2,1-3H3,(H,28,31)
• InChIKey: VQJFOXLHWBQPLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[1-(1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC Traditional name: N-(2-{1-[(4-isopropoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-methoxybenzamide
• Synonyms: N-{1-[1-(4-isopropoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291693
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0328345
• LogD (pH = 7.4): 2.8014622
• Log P: 3.7916014
• Molar Refractivity: 141.9057 cm^3
• Polarizability: 49.823853 Å^3
• Polar Surface Area: 68.62 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: 3.8
• LOG S: -5.86
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6