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

• ChemBase ID: 387657
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: c1(n(ncc1)C1CCN(Cc2c(c(OC)ccc2)O)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: COc1cccc(c1O)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C24H28N4O3/c1-17-6-3-4-8-20(17)24(30)26-22-10-13-25-28(22)19-11-14-27(15-12-19)16-18-7-5-9-21(31-2)23(18)29/h3-10,13,19,29H,11-12,14-16H2,1-2H3,(H,26,30)
• InChIKey: HTDIYBWWVZKGPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.530845
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.27860755
• LogD (pH = 7.4): 1.9275186
• Log P: 2.8709362
• Molar Refractivity: 133.2972 cm^3
• Polarizability: 45.992466 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.31
• LOG S: -4.98
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5