N-[(4-chlorophenyl)methyl]-1-{2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide

• ChemBase ID: 334358
• Molecular Formular: C27H28ClN5O3
• Molecular Mass: 505.99592
• Monoisotopic Mass: 505.18806746
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2ccc(Cl)cc2)CCC1)Cc1c(n(nc1)C)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cnn(c1C)C)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C27H28ClN5O3/c1-17-20(14-30-31(17)2)16-33-26(35)22-6-3-7-23(24(22)27(33)36)32-12-4-5-19(15-32)25(34)29-13-18-8-10-21(28)11-9-18/h3,6-11,14,19H,4-5,12-13,15-16H2,1-2H3,(H,29,34)
• InChIKey: XNUXINYAFIUEPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methyl]-1-{2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-[(4-chlorophenyl)methyl]-1-{2-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl}piperidine-3-carboxamide
• Synonyms: N-(4-chlorobenzyl)-1-{2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.450145
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3510315
• LogD (pH = 7.4): 3.3513033
• Log P: 3.351307
• Molar Refractivity: 151.67 cm^3
• Polarizability: 51.897446 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.4
• LOG S: -7.08
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 6