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

• ChemBase ID: 739940
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: c12cc(NC(=O)CCC3CCN(CC4COCC4)CC3)ccc1OCCO2
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C21H30N2O4/c24-21(22-18-2-3-19-20(13-18)27-12-11-26-19)4-1-16-5-8-23(9-6-16)14-17-7-10-25-15-17/h2-3,13,16-17H,1,4-12,14-15H2,(H,22,24)
• InChIKey: NQQHETCCRZIPPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302274
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6128342
• LogD (pH = 7.4): -0.8698182
• Log P: 1.8626596
• Molar Refractivity: 105.3745 cm^3
• Polarizability: 40.54129 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.04
• LOG S: -3.44
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6