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

• ChemBase ID: 832562
• Molecular Formular: C21H28N2O5
• Molecular Mass: 388.45742
• Monoisotopic Mass: 388.19982201
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1)C1OCCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C21H28N2O5/c24-20(22-16-4-5-17-19(14-16)28-13-12-27-17)6-3-15-7-9-23(10-8-15)21(25)18-2-1-11-26-18/h4-5,14-15,18H,1-3,6-13H2,(H,22,24)
• InChIKey: WMALTXXQRZPEAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3022375
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5144112
• LogD (pH = 7.4): 1.5144112
• Log P: 1.5144112
• Molar Refractivity: 104.7917 cm^3
• Polarizability: 40.2591 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: 1.9
• LOG S: -3.61
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5