2-(2-{1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 697133
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)CCc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N4O4/c21-18(25)12-24-9-7-22-20(24)15-2-1-8-23(11-15)19(26)6-4-14-3-5-16-17(10-14)28-13-27-16/h3,5,7,9-10,15H,1-2,4,6,8,11-13H2,(H2,21,25)
• InChIKey: IIRVBCMNPJBKRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl}imidazol-1-yl)acetamide
• Synonyms: 2-(2-{1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.686827
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.014643951
• LogD (pH = 7.4): 0.6195002
• Log P: 0.64412683
• Molar Refractivity: 101.1903 cm^3
• Polarizability: 39.347454 Å^3
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.69
• LOG S: -2.59
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 6