1-{3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 779329
• Molecular Formular: C18H28N2O4
• Molecular Mass: 336.42592
• Monoisotopic Mass: 336.20490739
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H28N2O4/c1-14-13-19(11-8-18(14,23)9-12-24-3)16(21)7-10-20-15(2)5-4-6-17(20)22/h4-6,14,23H,7-13H2,1-3H3/t14-,18-/m1/s1
• InChIKey: IOXHYQKHQGGGFX-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-oxopropyl}-6-methylpyridin-2-one
• Synonyms: 1-{3-[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]-3-oxopropyl}-6-methyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.403968
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46784785
• LogD (pH = 7.4): -0.4678477
• Log P: -0.46784768
• Molar Refractivity: 95.0999 cm^3
• Polarizability: 35.694286 Å^3
• Polar Surface Area: 70.08 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: 0.19
• LOG S: -3.13
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 6