1-(2H-1,3-benzodioxol-4-ylmethyl)-N-(3,4-difluorophenyl)piperidin-3-amine

• ChemBase ID: 768243
• Molecular Formular: C19H20F2N2O2
• Molecular Mass: 346.3711064
• Monoisotopic Mass: 346.14928433
• SMILES: c1(c2OCOc2ccc1)CN1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(cc1F)NC1CCCN(C1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C19H20F2N2O2/c20-16-7-6-14(9-17(16)21)22-15-4-2-8-23(11-15)10-13-3-1-5-18-19(13)25-12-24-18/h1,3,5-7,9,15,22H,2,4,8,10-12H2
• InChIKey: CWPUBZJMROIGGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-N-(3,4-difluorophenyl)piperidin-3-amine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-N-(3,4-difluorophenyl)piperidin-3-amine
• Synonyms: 1-(1,3-benzodioxol-4-ylmethyl)-N-(3,4-difluorophenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2235847
• LogD (pH = 7.4): 2.9679382
• Log P: 3.5633435
• Molar Refractivity: 92.2944 cm^3
• Polarizability: 34.723263 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.37
• LOG S: -3.94
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 4