2-methyl-N-(1-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase ID: 557684
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCN2OCCC2)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C)CCN1CCCO1
• InChI: InChI=1S/C22H29N5O3/c1-17-5-2-3-6-19(17)22(29)24-20-7-11-23-27(20)18-8-13-25(14-9-18)21(28)10-15-26-12-4-16-30-26/h2-3,5-7,11,18H,4,8-10,12-16H2,1H3,(H,24,29)
• InChIKey: MNVKNILQBKZGQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(1-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC Traditional name: 2-methyl-N-(2-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• Synonyms: N-(1-{1-[3-(2-isoxazolidinyl)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271532
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9791785
• LogD (pH = 7.4): 0.97941154
• Log P: 0.9794146
• Molar Refractivity: 126.4887 cm^3
• Polarizability: 43.754253 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.89
• LOG S: -3.71
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6