6-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase ID: 654935
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: N1(c2ncc(C(=O)N(C)C)cc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)c1ccc(cn1)C(=O)N(C)C
• InChI: InChI=1S/C17H27N3O3/c1-13-12-20(9-7-17(13,22)8-10-23-4)15-6-5-14(11-18-15)16(21)19(2)3/h5-6,11,13,22H,7-10,12H2,1-4H3/t13-,17-/m1/s1
• InChIKey: PXGGHEAZAYNNSS-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: 6-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• Synonyms: 6-[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]-N,N-dimethylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.404094
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.40309325
• LogD (pH = 7.4): 0.48898163
• Log P: 0.4902033
• Molar Refractivity: 91.4542 cm^3
• Polarizability: 34.26065 Å^3
• Polar Surface Area: 65.9 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: -0.13
• LOG S: -2.74
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5