1-cyclopentyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 587319
• Molecular Formular: C21H28N2O5
• Molecular Mass: 388.45742
• Monoisotopic Mass: 388.19982201
• SMILES: N1(CC(C(=O)NCc2c(cc3c(c2)OCCO3)OC)CCC1=O)C1CCCC1
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C21H28N2O5/c1-26-17-11-19-18(27-8-9-28-19)10-15(17)12-22-21(25)14-6-7-20(24)23(13-14)16-4-2-3-5-16/h10-11,14,16H,2-9,12-13H2,1H3,(H,22,25)
• InChIKey: SEHKOXFVTFZABI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopentyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-cyclopentyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.083287
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3186568
• LogD (pH = 7.4): 1.318657
• Log P: 1.3186572
• Molar Refractivity: 103.0068 cm^3
• Polarizability: 40.25127 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -3.19
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5