1-(2H-1,3-benzodioxol-4-ylmethyl)-3-(pyrrolidin-1-yl)piperidine

• ChemBase ID: 493040
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: c1(c2OCOc2ccc1)CN1CC(N2CCCC2)CCC1
• Canonical SMILES: C1CN(CC(C1)N1CCCC1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C17H24N2O2/c1-2-10-19(9-1)15-6-4-8-18(12-15)11-14-5-3-7-16-17(14)21-13-20-16/h3,5,7,15H,1-2,4,6,8-13H2
• InChIKey: DLLGNQVJSBINRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-3-(pyrrolidin-1-yl)piperidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-3-(pyrrolidin-1-yl)piperidine
• Synonyms: 1-(1,3-benzodioxol-4-ylmethyl)-3-(1-pyrrolidinyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1351595
• LogD (pH = 7.4): -0.017085321
• Log P: 2.4278827
• Molar Refractivity: 83.1389 cm^3
• Polarizability: 32.800198 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.62
• LOG S: -0.77
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 3