N-(1-{1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 571345
• Molecular Formular: C24H26N4O5
• Molecular Mass: 450.48704
• Monoisotopic Mass: 450.19031995
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)O)OC)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(ccc1O)CN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H26N4O5/c1-31-21-12-16(2-4-19(21)29)14-27-10-7-18(8-11-27)28-23(6-9-25-28)26-24(30)17-3-5-20-22(13-17)33-15-32-20/h2-6,9,12-13,18,29H,7-8,10-11,14-15H2,1H3,(H,26,30)
• InChIKey: BCHDOVQLLPZZEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-(2-{1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{1-[1-(4-hydroxy-3-methoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.935182
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.013758485
• LogD (pH = 7.4): 1.7533392
• Log P: 2.4004462
• Molar Refractivity: 134.0229 cm^3
• Polarizability: 46.721127 Å^3
• Polar Surface Area: 98.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.84
• LOG S: -4.27
• Polar Surface Area: 98.08 Å^2
• Rotatable Bonds: 5