3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase ID: 580959
• Molecular Formular: C23H30N2O4
• Molecular Mass: 398.4953
• Monoisotopic Mass: 398.22055745
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H30N2O4/c1-17-4-7-20(29-17)14-24-23(26)9-6-18-3-2-10-25(15-18)16-19-5-8-21-22(13-19)28-12-11-27-21/h4-5,7-8,13,18H,2-3,6,9-12,14-16H2,1H3,(H,24,26)
• InChIKey: JYGAJIZILRMCHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• Synonyms: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl]-N-[(5-methyl-2-furyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.939588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17788704
• LogD (pH = 7.4): 1.5872107
• Log P: 2.6130242
• Molar Refractivity: 111.9112 cm^3
• Polarizability: 43.27933 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.54
• LOG S: -4.07
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 7