2-[(1,3-benzothiazol-2-yl)amino]-1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethan-1-one

• ChemBase ID: 571333
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: c1(nc2c(s1)cccc2)NCC(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)CNc1nc2c(s1)cccc2
• InChI: InChI=1S/C15H19N3O3S/c1-15(21)6-7-18(9-12(15)19)13(20)8-16-14-17-10-4-2-3-5-11(10)22-14/h2-5,12,19,21H,6-9H2,1H3,(H,16,17)/t12-,15+/m0/s1
• InChIKey: NXSBJTPAQYYBMN-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,3-benzothiazol-2-yl)amino]-1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-ylamino)-1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone
• Synonyms: (3S*,4R*)-1-(N-1,3-benzothiazol-2-ylglycyl)-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.29452637
• LogD (pH = 7.4): 0.2971967
• Log P: 0.2972343
• Molar Refractivity: 83.9556 cm^3
• Polarizability: 33.22414 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.494431

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.19
• LOG S: -2.56
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 3