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

• ChemBase ID: 426164
• Molecular Formular: C19H29NO5
• Molecular Mass: 351.43726
• Monoisotopic Mass: 351.20457303
• SMILES: N1(C(=O)Cc2c(cc(cc2)OC)OC)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Cc1ccc(cc1OC)OC
• InChI: InChI=1S/C19H29NO5/c1-14-13-20(9-7-19(14,22)8-10-23-2)18(21)11-15-5-6-16(24-3)12-17(15)25-4/h5-6,12,14,22H,7-11,13H2,1-4H3/t14-,19-/m1/s1
• InChIKey: PGYYSMRZFVJNHH-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethoxyphenyl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2,4-dimethoxyphenyl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone
• Synonyms: (3R*,4R*)-1-[(2,4-dimethoxyphenyl)acetyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.403967
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6701971
• LogD (pH = 7.4): 0.6701971
• Log P: 0.6701972
• Molar Refractivity: 95.8468 cm^3
• Polarizability: 37.429897 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.13
• LOG S: -2.73
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 7