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

• ChemBase编号: 691097
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: N1(C(=O)Cc2c(C)cccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C18H27NO3/c1-14-6-4-5-7-16(14)12-17(20)19-10-8-18(21,9-11-22-3)15(2)13-19/h4-7,15,21H,8-13H2,1-3H3/t15-,18-/m1/s1
• InChIKey: UXVDFNXJTONPTG-CRAIPNDOSA-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-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-(2-methylphenyl)ethanone
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[(2-methylphenyl)acetyl]-4-piperidinol

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): 1.498961
• LogD (pH = 7.4): 1.4989611
• Log P: 1.4989611
• 摩尔折射率: 87.9616 cm^3
• 极化性: 34.137794 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: 1.88
• LOG S: -3.03
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5