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

• ChemBase编号: 656255
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: N1(C(=O)COc2cc(ccc2)C)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)COc1cccc(c1)C
• InChI: InChI=1S/C18H27NO4/c1-14-5-4-6-16(11-14)23-13-17(20)19-9-7-18(21,8-10-22-3)15(2)12-19/h4-6,11,15,21H,7-10,12-13H2,1-3H3/t15-,18-/m1/s1
• InChIKey: JHRKKULYXGVTOW-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-(3-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-(3-methylphenoxy)ethanone
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[(3-methylphenoxy)acetyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4010935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1815249
• LogD (pH = 7.4): 1.1815249
• Log P: 1.1815249
• 摩尔折射率: 89.2018 cm^3
• 极化性: 34.8255 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.83
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6