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

• ChemBase编号: 386057
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: N1(C(=O)CCc2cc(c(cc2)C)C)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CCc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H31NO3/c1-15-5-6-18(13-16(15)2)7-8-19(22)21-11-9-20(23,10-12-24-4)17(3)14-21/h5-6,13,17,23H,7-12,14H2,1-4H3/t17-,20-/m1/s1
• InChIKey: HDGOHVMQENKQPZ-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethylphenyl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,4-dimethylphenyl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-1-[3-(3,4-dimethylphenyl)propanoyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.403968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.456951
• LogD (pH = 7.4): 2.4569511
• Log P: 2.4569511
• 摩尔折射率: 97.6038 cm^3
• 极化性: 37.74455 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.07
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6