(3R,4R)-3-methyl-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4-(oxan-4-yl)piperidin-4-ol

• ChemBase ID: 366402
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: c1(nc(sc1)NC)C(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: CNc1scc(n1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C16H25N3O3S/c1-11-9-19(14(20)13-10-23-15(17-2)18-13)6-5-16(11,21)12-3-7-22-8-4-12/h10-12,21H,3-9H2,1-2H3,(H,17,18)/t11-,16+/m1/s1
• InChIKey: SOSYORNWQAABGF-BZNIZROVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-methyl-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4-(oxan-4-yl)piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-3-methyl-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4-(oxan-4-yl)piperidin-4-ol
• Synonyms: (3R*,4R*)-3-methyl-1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.266374
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6158404
• LogD (pH = 7.4): 0.615848
• Log P: 0.6158482
• Molar Refractivity: 90.7571 cm^3
• Polarizability: 34.11673 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.72
• LOG S: -2.37
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 3