1-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine

• ChemBase ID: 435280
• Molecular Formular: C25H31N3O4
• Molecular Mass: 437.53134
• Monoisotopic Mass: 437.23145649
• SMILES: N1(C2CN(Cc3c4OCOc4ccc3)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: C1CN(CC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)Cc1cccc2c1OCO2
• InChI: InChI=1S/C25H31N3O4/c1-3-20(25-23(5-1)30-18-32-25)15-27-8-2-4-21(16-27)28-11-9-26(10-12-28)14-19-6-7-22-24(13-19)31-17-29-22/h1,3,5-7,13,21H,2,4,8-12,14-18H2
• InChIKey: AAPAEUQGIOSHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine
• IUPAC Traditional name: 1-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1,3-benzodioxol-4-ylmethyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.98727983
• LogD (pH = 7.4): 1.7804182
• Log P: 3.2169113
• Molar Refractivity: 122.0275 cm^3
• Polarizability: 48.221878 Å^3
• Polar Surface Area: 46.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.96
• LOG S: -0.29
• Polar Surface Area: 46.64 Å^2
• Rotatable Bonds: 5