N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiophene-2-carbonyl)piperidine-1-carboxamide

• ChemBase ID: 425631
• Molecular Formular: C20H22N2O4S
• Molecular Mass: 386.46468
• Monoisotopic Mass: 386.13002819
• SMILES: C(=O)(N1CC(C(=O)c2sccc2)CCC1)Nc1cc2c(cc1C)OCCO2
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccs1)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C20H22N2O4S/c1-13-10-16-17(26-8-7-25-16)11-15(13)21-20(24)22-6-2-4-14(12-22)19(23)18-5-3-9-27-18/h3,5,9-11,14H,2,4,6-8,12H2,1H3,(H,21,24)
• InChIKey: YALUPSPHYTUAQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiophene-2-carbonyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiophene-2-carbonyl)piperidine-1-carboxamide
• Synonyms: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-thienylcarbonyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.696347
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2474551
• LogD (pH = 7.4): 3.2474551
• Log P: 3.2474551
• Molar Refractivity: 104.3246 cm^3
• Polarizability: 39.257324 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -4.56
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3