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

• ChemBase ID: 448813
• Molecular Formular: C15H26N2O2S
• Molecular Mass: 298.44414
• Monoisotopic Mass: 298.17149908
• SMILES: n1c(sc(c1C)C)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1sc(c(n1)C)C
• InChI: InChI=1S/C15H26N2O2S/c1-11-9-17(7-5-15(11,18)6-8-19-4)10-14-16-12(2)13(3)20-14/h11,18H,5-10H2,1-4H3/t11-,15-/m1/s1
• InChIKey: NHJFVHOVMKNNKR-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1055664
• LogD (pH = 7.4): 0.62198716
• Log P: 1.1579689
• Molar Refractivity: 82.7231 cm^3
• Polarizability: 32.156506 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -2.01
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5