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

• ChemBase ID: 727358
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CCc1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-24(15-19-6-3-2-4-7-19)20-8-5-13-25(16-20)23(26)12-10-18-9-11-21-22(14-18)28-17-27-21/h2-4,6-7,9,11,14,20H,5,8,10,12-13,15-17H2,1H3
• InChIKey: COMGSOKZCDAEFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.47319883
• LogD (pH = 7.4): 2.165342
• Log P: 3.5278878
• Molar Refractivity: 109.192 cm^3
• Polarizability: 42.805275 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.58
• LOG S: -2.35
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6