N4-(furan-2-ylmethyl)-N1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)piperidine-1,4-dicarboxamide

• ChemBase ID: 722078
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: C(=O)(N1CCC(C(=O)NCc2occc2)CC1)Nc1cc2c(OC(C2)C)cc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)NC(=O)N1CCC(CC1)C(=O)NCc1ccco1
• InChI: InChI=1S/C21H25N3O4/c1-14-11-16-12-17(4-5-19(16)28-14)23-21(26)24-8-6-15(7-9-24)20(25)22-13-18-3-2-10-27-18/h2-5,10,12,14-15H,6-9,11,13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: HQBVEBOKXSRDAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(furan-2-ylmethyl)-N1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)piperidine-1,4-dicarboxamide
• IUPAC Traditional name: N4-(furan-2-ylmethyl)-N1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)piperidine-1,4-dicarboxamide
• Synonyms: N~4~-(2-furylmethyl)-N~1~-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)piperidine-1,4-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.336577
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8981189
• LogD (pH = 7.4): 1.8981185
• Log P: 1.8981189
• Molar Refractivity: 105.687 cm^3
• Polarizability: 39.754234 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -3.22
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4