1-{2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 820254
• Molecular Formular: C16H24N2O4
• Molecular Mass: 308.37276
• Monoisotopic Mass: 308.17360726
• SMILES: N1(C(=O)Cn2c(=O)cccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C16H24N2O4/c1-13-11-18(9-6-16(13,21)7-10-22-2)15(20)12-17-8-4-3-5-14(17)19/h3-5,8,13,21H,6-7,9-12H2,1-2H3/t13-,16-/m1/s1
• InChIKey: MUPQEIGTYJKEHK-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}pyridin-2-one
• Synonyms: 1-{2-[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]-2-oxoethyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.398364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9069331
• LogD (pH = 7.4): -0.9069331
• Log P: -0.9069331
• Molar Refractivity: 84.5814 cm^3
• Polarizability: 32.02506 Å^3
• Polar Surface Area: 70.08 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: -0.54
• LOG S: -2.3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 5