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

• ChemBase ID: 681797
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: C(=O)(N1CCC(c2ncc[nH]2)CC1)C(c1cc2c(OCO2)cc1)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)c1ncc[nH]1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H24N4O3/c1-22(2)17(14-3-4-15-16(11-14)26-12-25-15)19(24)23-9-5-13(6-10-23)18-20-7-8-21-18/h3-4,7-8,11,13,17H,5-6,9-10,12H2,1-2H3,(H,20,21)
• InChIKey: CLSVMBCHBPUJNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 1-(1,3-benzodioxol-5-yl)-2-[4-(1H-imidazol-2-yl)-1-piperidinyl]-N,N-dimethyl-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896139
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0964932
• LogD (pH = 7.4): 0.9628357
• Log P: 1.1425221
• Molar Refractivity: 97.0048 cm^3
• Polarizability: 37.787746 Å^3
• Polar Surface Area: 70.69 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: 1.53
• LOG S: -3.1
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 4