1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethan-1-one

• ChemBase ID: 551519
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: C(=O)(N1CCN(Cc2cc3c(OCO3)cc2)CC1)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc2c(c1)OCO2)CC1CCc2c1cccc2
• InChI: InChI=1S/C23H26N2O3/c26-23(14-19-7-6-18-3-1-2-4-20(18)19)25-11-9-24(10-12-25)15-17-5-8-21-22(13-17)28-16-27-21/h1-5,8,13,19H,6-7,9-12,14-16H2
• InChIKey: KNXKROXVMLIZFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dihydro-1H-inden-1-ylacetyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3830636
• LogD (pH = 7.4): 3.1958845
• Log P: 3.227513
• Molar Refractivity: 107.7994 cm^3
• Polarizability: 41.99578 Å^3
• Polar Surface Area: 42.01 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: 3.71
• LOG S: -5.13
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4