2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-benzothiazole

• ChemBase ID: 332945
• Molecular Formular: C18H22N4S
• Molecular Mass: 326.45908
• Monoisotopic Mass: 326.15651772
• SMILES: c1(nc2c(s1)cccc2)N1CC(c2n(ccn2)C(C)C)CCC1
• Canonical SMILES: CC(n1ccnc1C1CCCN(C1)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C18H22N4S/c1-13(2)22-11-9-19-17(22)14-6-5-10-21(12-14)18-20-15-7-3-4-8-16(15)23-18/h3-4,7-9,11,13-14H,5-6,10,12H2,1-2H3
• InChIKey: WLDDYXMTJZCNPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-benzothiazole
• IUPAC Traditional name: 2-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]-1,3-benzothiazole
• Synonyms: 2-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4105928
• LogD (pH = 7.4): 4.225998
• Log P: 4.333029
• Molar Refractivity: 94.1324 cm^3
• Polarizability: 37.006565 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.02
• LOG S: -4.16
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3