5-(2-methoxyphenoxymethyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 684254
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NC1CC(NC(C1)(C)C)(C)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C21H30N4O3/c1-20(2)11-15(12-21(3,4)25-20)22-19(26)16-10-14(23-24-16)13-28-18-9-7-6-8-17(18)27-5/h6-10,15,25H,11-13H2,1-5H3,(H,22,26)(H,23,24)
• InChIKey: VAMQWKAGBQLPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyphenoxymethyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(2-methoxyphenoxymethyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(2-methoxyphenoxy)methyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.087591
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1244361
• LogD (pH = 7.4): -0.6149216
• Log P: 0.8087285
• Molar Refractivity: 109.0354 cm^3
• Polarizability: 41.983345 Å^3
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.09
• LOG S: -3.8
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 6