3-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 721202
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)C
• InChI: InChI=1S/C22H28N2O3/c1-15-12-16(2)23(4)20(25)19(15)21(26)24-11-10-22(3,27)18(14-24)13-17-8-6-5-7-9-17/h5-9,12,18,27H,10-11,13-14H2,1-4H3/t18-,22+/m0/s1
• InChIKey: PEBLCLZZLGWUKT-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-1,4,6-trimethylpyridin-2-one
• 别名: 3-{[(3S*,4R*)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]carbonyl}-1,4,6-trimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.696449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5699557
• LogD (pH = 7.4): 1.569957
• Log P: 1.569957
• 摩尔折射率: 108.2079 cm^3
• 极化性: 40.8881 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.78
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3