2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 630316
• Molecular Formular: C15H23N3O3S
• Molecular Mass: 325.42642
• Monoisotopic Mass: 325.14601261
• SMILES: c1(nc(cs1)C(=O)N)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C15H23N3O3S/c1-10-8-18(14-17-12(9-22-14)13(16)19)5-4-15(10,20)11-2-6-21-7-3-11/h9-11,20H,2-8H2,1H3,(H2,16,19)/t10-,15+/m1/s1
• InChIKey: NKUKWPHHYBTXSX-BMIGLBTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9425125
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8037606
• LogD (pH = 7.4): 0.8037618
• Log P: 0.8037618
• Molar Refractivity: 85.1985 cm^3
• Polarizability: 32.288662 Å^3
• Polar Surface Area: 88.68 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: -0.68
• LOG S: -2.3
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 3