2-[(1,3-benzothiazol-2-yl)amino]-1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 506288
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: c1(nc2c(s1)cccc2)NCC(=O)N1C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)CNc1nc2c(s1)cccc2
• InChI: InChI=1S/C18H26N4O2S/c1-21(2)9-13-7-14(12-23)11-22(10-13)17(24)8-19-18-20-15-5-3-4-6-16(15)25-18/h3-6,13-14,23H,7-12H2,1-2H3,(H,19,20)/t13-,14-/m1/s1
• InChIKey: DYMKINLUCWNJOZ-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,3-benzothiazol-2-yl)amino]-1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-ylamino)-1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethanone
• Synonyms: {(3R*,5R*)-1-(N-1,3-benzothiazol-2-ylglycyl)-5-[(dimethylamino)methyl]piperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.543311
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4991112
• LogD (pH = 7.4): -1.2082139
• Log P: 0.88770723
• Molar Refractivity: 100.9678 cm^3
• Polarizability: 39.63124 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.23
• LOG S: -3.18
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 6