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

• ChemBase ID: 408015
• Molecular Formular: C26H31N3O4S
• Molecular Mass: 481.60704
• Monoisotopic Mass: 481.20352749
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2cscc2)CCC1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCOC(C1)(C)C)NCc1cscc1
• InChI: InChI=1S/C26H31N3O4S/c1-26(2)13-19(8-11-33-26)29-24(31)20-6-3-7-21(22(20)25(29)32)28-10-4-5-18(15-28)23(30)27-14-17-9-12-34-16-17/h3,6-7,9,12,16,18-19H,4-5,8,10-11,13-15H2,1-2H3,(H,27,30)
• InChIKey: COBOUUBTWQHSCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.892676
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8341088
• LogD (pH = 7.4): 2.834147
• Log P: 2.8341475
• Molar Refractivity: 132.8378 cm^3
• Polarizability: 49.779087 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.81
• LOG S: -6.81
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5