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

• ChemBase ID: 608932
• Molecular Formular: C26H33N3O3
• Molecular Mass: 435.55852
• Monoisotopic Mass: 435.25219193
• SMILES: N1(C2CN(Cc3cc4c(OCC4)cc3)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: C1CN(Cc2ccc3c(c2)CCO3)CC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H33N3O3/c1-2-23(18-28(8-1)17-20-3-5-24-22(14-20)7-13-30-24)29-11-9-27(10-12-29)16-21-4-6-25-26(15-21)32-19-31-25/h3-6,14-15,23H,1-2,7-13,16-19H2
• InChIKey: FJCXVTYIJPQXGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0908424
• LogD (pH = 7.4): 1.6988186
• Log P: 3.475895
• Molar Refractivity: 126.0334 cm^3
• Polarizability: 49.314697 Å^3
• Polar Surface Area: 37.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.45
• LOG S: -1.05
• Polar Surface Area: 37.41 Å^2
• Rotatable Bonds: 5