1-(2H-1,3-benzodioxol-5-yl)-N-[(1-propylpyrrolidin-3-yl)methyl]piperidin-4-amine

• ChemBase ID: 527749
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: N1(c2cc3c(OCO3)cc2)CCC(NCC2CN(CC2)CCC)CC1
• Canonical SMILES: CCCN1CCC(C1)CNC1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H31N3O2/c1-2-8-22-9-5-16(14-22)13-21-17-6-10-23(11-7-17)18-3-4-19-20(12-18)25-15-24-19/h3-4,12,16-17,21H,2,5-11,13-15H2,1H3
• InChIKey: MOIITGCCUYUMMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-N-[(1-propylpyrrolidin-3-yl)methyl]piperidin-4-amine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-N-[(1-propylpyrrolidin-3-yl)methyl]piperidin-4-amine
• Synonyms: 1-(1,3-benzodioxol-5-yl)-N-[(1-propylpyrrolidin-3-yl)methyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.81128
• LogD (pH = 7.4): -1.8127464
• Log P: 2.3120067
• Molar Refractivity: 101.2518 cm^3
• Polarizability: 39.468117 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -2.78