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

• ChemBase ID: 405946
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• 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/C21H24N2O5/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/h1-2,4-5,11,14-15H,3,6-10,12-13H2,(H,22,24)
• InChIKey: VUQVJPPOCZZDFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9852
• LogD (pH = 7.4): 1.9852
• Log P: 1.9852
• Molar Refractivity: 104.1134 cm^3
• Polarizability: 39.186726 Å^3
• Polar Surface Area: 81.01 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: 1.98
• LOG S: -4.96
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 5