1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-(naphthalen-2-yl)ethan-1-one

• ChemBase编号: 326722
• 分子式: C21H27NO3
• 平均质量: 341.44398
• 单一同位素质量: 341.19909373
• SMILES: N1(C(=O)Cc2cc3c(cc2)cccc3)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H27NO3/c1-16-15-22(11-9-21(16,24)10-12-25-2)20(23)14-17-7-8-18-5-3-4-6-19(18)13-17/h3-8,13,16,24H,9-12,14-15H2,1-2H3/t16-,21-/m1/s1
• InChIKey: NPHJVPZDMXSSOS-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-(naphthalen-2-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-(naphthalen-2-yl)ethanone
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-(2-naphthylacetyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.403967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9750164
• LogD (pH = 7.4): 1.9750165
• Log P: 1.9750165
• 摩尔折射率: 99.3706 cm^3
• 极化性: 39.893955 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.95
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5