3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide

• ChemBase ID: 323487
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H30N2O4/c1-24-11-8-21-20(23)5-3-16-6-9-22(10-7-16)15-17-2-4-18-19(14-17)26-13-12-25-18/h2,4,14,16H,3,5-13,15H2,1H3,(H,21,23)
• InChIKey: SAMHIDFOKALTTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide
• IUPAC Traditional name: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide
• Synonyms: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidinyl]-N-(2-methoxyethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.83009
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4266394
• LogD (pH = 7.4): 0.31136227
• Log P: 1.5038139
• Molar Refractivity: 100.8785 cm^3
• Polarizability: 39.43541 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.14
• LOG S: -2.58
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7