N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]methyl}-2-hydroxy-2-methylpropanamide

• ChemBase ID: 624594
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: C(=O)(NCC1CCN(Cc2cc3c(OCCO3)cc2)CC1)C(O)(C)C
• Canonical SMILES: O=C(C(O)(C)C)NCC1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H28N2O4/c1-19(2,23)18(22)20-12-14-5-7-21(8-6-14)13-15-3-4-16-17(11-15)25-10-9-24-16/h3-4,11,14,23H,5-10,12-13H2,1-2H3,(H,20,22)
• InChIKey: ZCSVMPDFFHORKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]methyl}-2-hydroxy-2-methylpropanamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]methyl}-2-hydroxy-2-methylpropanamide
• Synonyms: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]methyl}-2-hydroxy-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.306317
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5638895
• LogD (pH = 7.4): 0.20994301
• Log P: 1.1026824
• Molar Refractivity: 96.1111 cm^3
• Polarizability: 37.52536 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.28
• LOG S: -2.83
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 5