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

• ChemBase ID: 498872
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(C2CN(C(=O)CCc3cc4c(OCO4)cc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O3/c1-21-10-8-20-19(21)15-3-2-9-22(12-15)18(23)7-5-14-4-6-16-17(11-14)25-13-24-16/h4,6,8,10-11,15H,2-3,5,7,9,12-13H2,1H3
• InChIKey: KFZPGAKLZJWCEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.290702
• LogD (pH = 7.4): 1.9423014
• Log P: 1.9730861
• Molar Refractivity: 93.2835 cm^3
• Polarizability: 36.18294 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.0
• LOG S: -3.4
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4