1-{1,3-dioxo-2-[2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-(2-hydroxy-2-phenylethyl)-N-methylpiperidine-4-carboxamide

• ChemBase ID: 323574
• Molecular Formular: C28H31N5O4
• Molecular Mass: 501.57684
• Monoisotopic Mass: 501.2376045
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CC(c2ccccc2)O)C)CC1)CCn1nccc1
• Canonical SMILES: O=C(N(CC(c1ccccc1)O)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCn1cccn1
• InChI: InChI=1S/C28H31N5O4/c1-30(19-24(34)20-7-3-2-4-8-20)26(35)21-11-15-31(16-12-21)23-10-5-9-22-25(23)28(37)33(27(22)36)18-17-32-14-6-13-29-32/h2-10,13-14,21,24,34H,11-12,15-19H2,1H3
• InChIKey: RVLKNOLNKFJFFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,3-dioxo-2-[2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-(2-hydroxy-2-phenylethyl)-N-methylpiperidine-4-carboxamide
• IUPAC Traditional name: 1-{1,3-dioxo-2-[2-(pyrazol-1-yl)ethyl]isoindol-4-yl}-N-(2-hydroxy-2-phenylethyl)-N-methylpiperidine-4-carboxamide
• Synonyms: 1-{1,3-dioxo-2-[2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-(2-hydroxy-2-phenylethyl)-N-methyl-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0931635
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0621274
• LogD (pH = 7.4): 2.062379
• Log P: 2.0623822
• Molar Refractivity: 152.2051 cm^3
• Polarizability: 52.64007 Å^3
• Polar Surface Area: 98.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.4
• LOG S: -5.63
• Polar Surface Area: 98.98 Å^2
• Rotatable Bonds: 8