1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase ID: 657398
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: N1(C(=O)CCc2ccncc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CCc1ccncc1
• InChI: InChI=1S/C17H26N2O3/c1-14-13-19(11-7-17(14,21)8-12-22-2)16(20)4-3-15-5-9-18-10-6-15/h5-6,9-10,14,21H,3-4,7-8,11-13H2,1-2H3/t14-,17-/m1/s1
• InChIKey: YOBSQASHGITNBE-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• Synonyms: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[3-(4-pyridinyl)propanoyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.403968
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.095870115
• LogD (pH = 7.4): 0.21069494
• Log P: 0.21243596
• Molar Refractivity: 85.3645 cm^3
• Polarizability: 33.32339 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.43
• LOG S: -0.5
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6