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

• ChemBase编号: 679191
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)Cn2c(=O)cccc2)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)Cn1ccccc1=O
• InChI: InChI=1S/C20H24N2O3/c1-20(25)10-12-22(14-17(20)13-16-7-3-2-4-8-16)19(24)15-21-11-6-5-9-18(21)23/h2-9,11,17,25H,10,12-15H2,1H3/t17-,20+/m0/s1
• InChIKey: UXTMYEWBYJHWTF-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.685555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0152632
• LogD (pH = 7.4): 1.0152632
• Log P: 1.0152632
• 摩尔折射率: 98.1171 cm^3
• 极化性: 37.20585 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.03
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4