2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-oxoacetamide

• ChemBase编号: 561546
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: N1(C(=O)C(=O)N)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)C(=O)N
• InChI: InChI=1S/C17H18N2O3/c18-16(21)17(22)19-8-7-14(15(20)10-19)13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9,14-15,20H,7-8,10H2,(H2,18,21)/t14-,15+/m0/s1
• InChIKey: PPZIJFKQYULRKH-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-oxoacetamide
• IUPAC传统名: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-oxoacetamide
• 别名: 2-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 13.918466
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8334314
• LogD (pH = 7.4): 0.8334315
• Log P: 0.8334314
• 摩尔折射率: 82.3967 cm^3
• 极化性: 33.022896 Å^3
• 极化表面积: 83.63 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: 1.39
• LOG S: -2.57
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 2