N-(1-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(2-methoxyphenyl)acetamide

• ChemBase ID: 655429
• Molecular Formular: C26H30N4O4
• Molecular Mass: 462.5408
• Monoisotopic Mass: 462.22670546
• SMILES: n1(ncc(c1)NC(=O)Cc1c(OC)cccc1)CC(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: COc1ccccc1CC(=O)Nc1cnn(c1)CC(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C26H30N4O4/c1-33-24-10-6-5-9-21(24)15-25(31)28-22-16-27-30(17-22)18-26(32)29-13-11-23(12-14-29)34-19-20-7-3-2-4-8-20/h2-10,16-17,23H,11-15,18-19H2,1H3,(H,28,31)
• InChIKey: GQBOXBNBWUMHON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(2-methoxyphenyl)acetamide
• IUPAC Traditional name: N-(1-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}pyrazol-4-yl)-2-(2-methoxyphenyl)acetamide
• Synonyms: N-(1-{2-[4-(benzyloxy)-1-piperidinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(2-methoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.703778
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1195195
• LogD (pH = 7.4): 2.1195161
• Log P: 2.1195369
• Molar Refractivity: 141.7978 cm^3
• Polarizability: 49.62817 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.19
• LOG S: -5.64
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8