2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-N-(2-phenylethyl)acetamide

• ChemBase编号: 689081
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C1([C@](CCN(C1)CC(=O)NCCc1ccccc1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)CC(=O)NCCc1ccccc1
• InChI: InChI=1S/C19H30N2O3/c1-18(2)14-21(12-10-19(18,23)15-24-3)13-17(22)20-11-9-16-7-5-4-6-8-16/h4-8,23H,9-15H2,1-3H3,(H,20,22)/t19-/m1/s1
• InChIKey: GQQSBRBTKQPQBQ-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-N-(2-phenylethyl)acetamide
• 别名: 2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-1-piperidinyl]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.545908
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6091421
• LogD (pH = 7.4): 0.9744115
• Log P: 1.2645485
• 摩尔折射率: 95.5759 cm^3
• 极化性: 37.584675 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.39
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7