2-(2H-1,3-benzodioxol-5-yloxy)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 684770
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: C(=O)(N1CCC(c2ncc[nH]2)CC1)C(Oc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)OCO2)C)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C18H21N3O4/c1-12(25-14-2-3-15-16(10-14)24-11-23-15)18(22)21-8-4-13(5-9-21)17-19-6-7-20-17/h2-3,6-7,10,12-13H,4-5,8-9,11H2,1H3,(H,19,20)
• InChIKey: TYYDXGAGGVHIJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 1-[2-(1,3-benzodioxol-5-yloxy)propanoyl]-4-(1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896121
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6320062
• LogD (pH = 7.4): 1.3550152
• Log P: 1.400262
• Molar Refractivity: 89.6739 cm^3
• Polarizability: 35.128452 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.19
• LOG S: -2.72
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 4