1-(1,3-benzothiazol-2-yl)-N-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidin-3-amine

• ChemBase ID: 682316
• Molecular Formular: C22H28N4OS
• Molecular Mass: 396.54892
• Monoisotopic Mass: 396.19838254
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC2CCN(Cc3occc3)CC2)CCC1
• Canonical SMILES: c1coc(c1)CN1CCC(CC1)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H28N4OS/c1-2-8-21-20(7-1)24-22(28-21)26-11-3-5-18(15-26)23-17-9-12-25(13-10-17)16-19-6-4-14-27-19/h1-2,4,6-8,14,17-18,23H,3,5,9-13,15-16H2
• InChIKey: GPSQBLFXFFMFGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)-N-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidin-3-amine
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)-N-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidin-3-amine
• Synonyms: 1-(1,3-benzothiazol-2-yl)-N-[1-(2-furylmethyl)-4-piperidinyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6170847
• LogD (pH = 7.4): 1.2658367
• Log P: 3.8184526
• Molar Refractivity: 113.4208 cm^3
• Polarizability: 45.064865 Å^3
• Polar Surface Area: 44.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.96
• LOG S: -4.07
• Polar Surface Area: 44.54 Å^2
• Rotatable Bonds: 5