N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide

• ChemBase ID: 865031
• Molecular Formular: C20H28N2O5
• Molecular Mass: 376.44672
• Monoisotopic Mass: 376.19982201
• SMILES: N1(C(=O)COC)CCC(C(=O)NC(c2cc3c(OCCCO3)cc2)C)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NC(c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C20H28N2O5/c1-14(16-4-5-17-18(12-16)27-11-3-10-26-17)21-20(24)15-6-8-22(9-7-15)19(23)13-25-2/h4-5,12,14-15H,3,6-11,13H2,1-2H3,(H,21,24)
• InChIKey: FSXJPTNSDNQJKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
• Synonyms: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-(methoxyacetyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.146562
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.44692665
• LogD (pH = 7.4): 0.44692674
• Log P: 0.44692677
• Molar Refractivity: 100.6677 cm^3
• Polarizability: 39.151546 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: 0.99
• LOG S: -2.79
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5