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

• ChemBase编号: 820254
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}pyridin-2-one
• 别名: 1-{2-[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]-2-oxoethyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 14.398364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9069331
• LogD (pH = 7.4): -0.9069331
• Log P: -0.9069331
• 摩尔折射率: 84.5814 cm^3
• 极化性: 32.02506 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.3
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 5