3-chloro-5-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 721250
• Molecular Formular: C15H21ClN2O4
• Molecular Mass: 328.79124
• Monoisotopic Mass: 328.11898484
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)COC)(C)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C15H21ClN2O4/c1-14(2)8-18(5-4-15(14,21)9-22-3)13(20)10-6-11(16)12(19)17-7-10/h6-7,21H,4-5,8-9H2,1-3H3,(H,17,19)/t15-/m1/s1
• InChIKey: LXSJYKWEPZAOMZ-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-chloro-5-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 3-chloro-5-{[(4S*)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.242658
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.08043266
• LogD (pH = 7.4): -0.085845046
• Log P: -0.08036112
• Molar Refractivity: 83.8681 cm^3
• Polarizability: 32.090412 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.71
• LOG S: -2.3
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 3