N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 830320
• Molecular Formular: C22H26N2O6
• Molecular Mass: 414.45164
• Monoisotopic Mass: 414.17908656
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc3c(OCCO3)cc2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCC(CC1)CCC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H26N2O6/c1-27-21-7-5-18(30-21)22(26)24-10-8-15(9-11-24)2-6-20(25)23-16-3-4-17-19(14-16)29-13-12-28-17/h3-5,7,14-15H,2,6,8-13H2,1H3,(H,23,25)
• InChIKey: FOUPUTUYVWUJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(5-methoxy-2-furoyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302238
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9168198
• LogD (pH = 7.4): 1.9168198
• Log P: 1.9168198
• Molar Refractivity: 109.8299 cm^3
• Polarizability: 41.73411 Å^3
• Polar Surface Area: 90.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.2
• LOG S: -5.18
• Polar Surface Area: 90.24 Å^2
• Rotatable Bonds: 5