5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-1,3-benzothiazole

• ChemBase ID: 747636
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: N1(C2CCN(C(=O)c3cc4ncsc4cc3)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1ccc2c(c1)ncs2
• InChI: InChI=1S/C19H25N3O2S/c1-13-10-22(11-14(2)24-13)16-5-7-21(8-6-16)19(23)15-3-4-18-17(9-15)20-12-25-18/h3-4,9,12-14,16H,5-8,10-11H2,1-2H3/t13-,14+
• InChIKey: ZJSPAQIMTBIJJJ-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-1,3-benzothiazole
• IUPAC Traditional name: 5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-1,3-benzothiazole
• Synonyms: 5-({4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}carbonyl)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.39825124
• LogD (pH = 7.4): 1.3640019
• Log P: 2.0529199
• Molar Refractivity: 99.3637 cm^3
• Polarizability: 39.47394 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.15
• LOG S: -2.8
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2