N-(1-{2-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-phenoxyacetamide

• ChemBase ID: 538484
• Molecular Formular: C23H29N5O5
• Molecular Mass: 455.50686
• Monoisotopic Mass: 455.21686905
• SMILES: n1(ncc(c1)NC(=O)COc1ccccc1)CC(=O)N1CC(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCCC(C1)C(=O)N1CCOCC1)COc1ccccc1
• InChI: InChI=1S/C23H29N5O5/c29-21(17-33-20-6-2-1-3-7-20)25-19-13-24-28(15-19)16-22(30)27-8-4-5-18(14-27)23(31)26-9-11-32-12-10-26/h1-3,6-7,13,15,18H,4-5,8-12,14,16-17H2,(H,25,29)
• InChIKey: BCKNPATXELVDKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-phenoxyacetamide
• IUPAC Traditional name: N-(1-{2-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl}pyrazol-4-yl)-2-phenoxyacetamide
• Synonyms: N-(1-{2-[3-(4-morpholinylcarbonyl)-1-piperidinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Polarizability: 46.11754 Å^3
• Polar Surface Area: 106.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.10289
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.07497854
• LogD (pH = 7.4): -0.075042285
• Log P: -0.07496019
• Molar Refractivity: 132.4047 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 106.0 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 1
• Log P: 1.17
• LOG S: -2.94