1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 584127
• Molecular Formular: C18H19N3OS2
• Molecular Mass: 357.49296
• Monoisotopic Mass: 357.09695424
• SMILES: c1(nc2c(s1)cccc2)C1CN(C(=O)Cc2nc(sc2)C)CCC1
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCCC(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H19N3OS2/c1-12-19-14(11-23-12)9-17(22)21-8-4-5-13(10-21)18-20-15-6-2-3-7-16(15)24-18/h2-3,6-7,11,13H,4-5,8-10H2,1H3
• InChIKey: LKUBQSBKTCJKMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• Synonyms: 2-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-piperidinyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1065693
• LogD (pH = 7.4): 3.1079936
• Log P: 3.1080117
• Molar Refractivity: 95.4119 cm^3
• Polarizability: 38.119312 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.05
• LOG S: -4.41
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3