N-(2,2-dimethyloxan-4-yl)-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide

• ChemBase ID: 339414
• Molecular Formular: C31H34N4O4
• Molecular Mass: 526.62606
• Monoisotopic Mass: 526.25800559
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NC2CC(OCC2)(C)C)CCC1)Cc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cnc2c(c1)cccc2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C31H34N4O4/c1-31(2)16-23(12-14-39-31)33-28(36)22-8-6-13-34(19-22)26-11-5-9-24-27(26)30(38)35(29(24)37)18-20-15-21-7-3-4-10-25(21)32-17-20/h3-5,7,9-11,15,17,22-23H,6,8,12-14,16,18-19H2,1-2H3,(H,33,36)
• InChIKey: UISQFBYRLYQGPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]piperidine-3-carboxamide
• Synonyms: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-[1,3-dioxo-2-(3-quinolinylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.193545
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1921797
• LogD (pH = 7.4): 3.2111127
• Log P: 3.21136
• Molar Refractivity: 149.6533 cm^3
• Polarizability: 57.694447 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.98
• LOG S: -7.3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 5