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

• ChemBase ID: 786717
• Molecular Formular: C24H28N4O2S
• Molecular Mass: 436.56972
• Monoisotopic Mass: 436.19329716
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC2CCN(c3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: C1CC(NC2CCN(CC2)c2ccc3c(c2)OCO3)CN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H28N4O2S/c1-2-6-23-20(5-1)26-24(31-23)28-11-3-4-18(15-28)25-17-9-12-27(13-10-17)19-7-8-21-22(14-19)30-16-29-21/h1-2,5-8,14,17-18,25H,3-4,9-13,15-16H2
• InChIKey: LEWGBCZYHISRKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3485465
• LogD (pH = 7.4): 2.3032668
• Log P: 4.5480866
• Molar Refractivity: 122.6827 cm^3
• Polarizability: 48.430603 Å^3
• Polar Surface Area: 49.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.7
• LOG S: -5.49
• Polar Surface Area: 49.86 Å^2
• Rotatable Bonds: 4