N-(2H-1,3-benzodioxol-5-yl)-1-[3-(5-methylfuran-2-yl)benzoyl]piperidin-3-amine

• ChemBase ID: 332726
• Molecular Formular: C24H24N2O4
• Molecular Mass: 404.45836
• Monoisotopic Mass: 404.17360726
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H24N2O4/c1-16-7-9-21(30-16)17-4-2-5-18(12-17)24(27)26-11-3-6-20(14-26)25-19-8-10-22-23(13-19)29-15-28-22/h2,4-5,7-10,12-13,20,25H,3,6,11,14-15H2,1H3
• InChIKey: UGQQMMHYFRRBPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-[3-(5-methylfuran-2-yl)benzoyl]piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-[3-(5-methylfuran-2-yl)benzoyl]piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1-[3-(5-methyl-2-furyl)benzoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4089077
• LogD (pH = 7.4): 3.5396178
• Log P: 3.5415685
• Molar Refractivity: 114.8675 cm^3
• Polarizability: 44.413788 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.47
• LOG S: -5.85
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 4