3-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 649447
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)c(=O)[nH]c(cc1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C22H22N2O3/c1-14-6-9-19(21(26)23-14)22(27)24-11-10-18(20(25)13-24)17-8-7-15-4-2-3-5-16(15)12-17/h2-9,12,18,20,25H,10-11,13H2,1H3,(H,23,26)/t18-,20+/m0/s1
• InChIKey: IIPWJIQKZIIUMR-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 3-{[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]carbonyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.751317
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7103008
• LogD (pH = 7.4): 1.710132
• Log P: 1.7103033
• 摩尔折射率: 106.0746 cm^3
• 极化性: 41.030308 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.33
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2