(3R,4R)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase ID: 855689
• Molecular Formular: C16H28N2O2S
• Molecular Mass: 312.47072
• Monoisotopic Mass: 312.18714915
• SMILES: c1(sc(nc1CC)C)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1sc(nc1CC)C
• InChI: InChI=1S/C16H28N2O2S/c1-5-14-15(21-13(3)17-14)11-18-8-6-16(19,7-9-20-4)12(2)10-18/h12,19H,5-11H2,1-4H3/t12-,16-/m1/s1
• InChIKey: RDBOJXBDCGJPEP-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405619
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6677425
• LogD (pH = 7.4): 0.02057454
• Log P: 1.3949816
• Molar Refractivity: 87.1915 cm^3
• Polarizability: 33.99203 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -1.56
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6