(3R,4R)-1-(dimethyl-1,3-thiazol-2-yl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase ID: 839709
• Molecular Formular: C16H26N2O2S
• Molecular Mass: 310.45484
• Monoisotopic Mass: 310.17149908
• SMILES: c1(nc(c(s1)C)C)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Cc1sc(nc1C)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C16H26N2O2S/c1-11-10-18(15-17-12(2)13(3)21-15)7-6-16(11,19)14-4-8-20-9-5-14/h11,14,19H,4-10H2,1-3H3/t11-,16+/m1/s1
• InChIKey: INDCXISYZAOAAO-BZNIZROVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(dimethyl-1,3-thiazol-2-yl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-(dimethyl-1,3-thiazol-2-yl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• Synonyms: (3R*,4R*)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271451
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3400152
• LogD (pH = 7.4): 2.3444452
• Log P: 2.3445022
• Molar Refractivity: 86.1399 cm^3
• Polarizability: 32.88597 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -2.93
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2