3-(1,3-benzothiazol-2-yl)-N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]propanamide

• ChemBase ID: 483469
• Molecular Formular: C22H22N4OS2
• Molecular Mass: 422.56628
• Monoisotopic Mass: 422.12350334
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)CCc2nc3c(s2)cccc3)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1nc2c(s1)cccc2)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C22H22N4OS2/c27-20(11-12-21-24-16-7-1-3-9-18(16)28-21)23-15-6-5-13-26(14-15)22-25-17-8-2-4-10-19(17)29-22/h1-4,7-10,15H,5-6,11-14H2,(H,23,27)
• InChIKey: WNTSTSIGYPLVND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]propanamide
• Synonyms: 3-(1,3-benzothiazol-2-yl)-N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 4.54
• LOG S: -6.6

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.29573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.677376
• LogD (pH = 7.4): 4.677931
• Log P: 4.677938
• Molar Refractivity: 115.4544 cm^3
• Polarizability: 46.85212 Å^3
• Polar Surface Area: 58.12 Å^2