1-(2,3-dihydro-1H-inden-2-yl)-N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-amine

• ChemBase ID: 696353
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NCc2c(cc3c(c2)OCO3)OC)CCC1
• Canonical SMILES: COc1cc2OCOc2cc1CNC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28N2O3/c1-26-21-12-23-22(27-15-28-23)11-18(21)13-24-19-7-4-8-25(14-19)20-9-16-5-2-3-6-17(16)10-20/h2-3,5-6,11-12,19-20,24H,4,7-10,13-15H2,1H3
• InChIKey: WRMGWHUTUDFWJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-amine
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-amine
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23405698
• LogD (pH = 7.4): 1.8472484
• Log P: 3.5941558
• Molar Refractivity: 109.1138 cm^3
• Polarizability: 42.915127 Å^3
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.78
• LOG S: -3.18
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 4