2-(2H-1,3-benzodioxol-5-yl)-1-{3-[benzyl(methyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase ID: 680930
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Cc1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-23(14-17-6-3-2-4-7-17)19-8-5-11-24(15-19)22(25)13-18-9-10-20-21(12-18)27-16-26-20/h2-4,6-7,9-10,12,19H,5,8,11,13-16H2,1H3
• InChIKey: RKEIZRIOTWBZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-{3-[benzyl(methyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-{3-[benzyl(methyl)amino]piperidin-1-yl}ethanone
• Synonyms: 1-(1,3-benzodioxol-5-ylacetyl)-N-benzyl-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 104.591 cm^3
• Polarizability: 40.961216 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.028635163
• LogD (pH = 7.4): 1.7207808
• Log P: 3.0833192

供应商提供(Chembridge)

• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 4.72
• LOG S: -1.97