2-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 699465
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2c3OCOc3ccc2)CCC1
• Canonical SMILES: C1CN(CC(C1)N1CCc2c(C1)cccc2)Cc1cccc2c1OCO2
• InChI: InChI=1S/C22H26N2O2/c1-2-6-18-14-24(12-10-17(18)5-1)20-8-4-11-23(15-20)13-19-7-3-9-21-22(19)26-16-25-21/h1-3,5-7,9,20H,4,8,10-16H2
• InChIKey: RFFOUNWOIDYKIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[1-(1,3-benzodioxol-4-ylmethyl)-3-piperidinyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8544734
• LogD (pH = 7.4): 2.6526864
• Log P: 3.7864468
• Molar Refractivity: 103.5201 cm^3
• Polarizability: 40.486492 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: 3.99
• LOG S: -2.16
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 3