3-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]-1-methyl-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 664702
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C19H30N2O4/c1-13(2)15-8-7-14(16(22)20(15)5)17(23)21-10-9-19(24,12-25-6)18(3,4)11-21/h7-8,13,24H,9-12H2,1-6H3/t19-/m1/s1
• InChIKey: CQJYQEABPSRZGU-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]-1-methyl-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]-6-isopropyl-1-methylpyridin-2-one
• 别名: 3-{[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-1-piperidinyl]carbonyl}-6-isopropyl-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.546737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72428507
• LogD (pH = 7.4): 0.72428614
• Log P: 0.72428644
• 摩尔折射率: 98.8633 cm^3
• 极化性: 37.530468 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.54
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 4