(3S,4R)-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 749758
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: N1(C(=O)c2cc3c(nc(s3)N)c(c2)C)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C15H19N3O3S/c1-8-4-10(5-12-13(8)17-15(16)22-12)14(21)18-3-2-9(7-19)11(20)6-18/h4-5,9,11,19-20H,2-3,6-7H2,1H3,(H2,16,17)/t9-,11-/m1/s1
• InChIKey: XPNIJMXQTFCUEQ-MWLCHTKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)-4-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)-4-(hydroxymethyl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-[(2-amino-4-methyl-1,3-benzothiazol-6-yl)carbonyl]-4-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.432493
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.49374706
• LogD (pH = 7.4): 0.525107
• Log P: 0.52552307
• Molar Refractivity: 85.0204 cm^3
• Polarizability: 32.9392 Å^3
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.82
• LOG S: -2.15
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 2