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

• ChemBase编号: 751942
• 分子式: C18H27NO5
• 平均质量: 337.41068
• 单一同位素质量: 337.18892297
• SMILES: N1(C(=O)COc2cc(OC)ccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)COc1cccc(c1)OC
• InChI: InChI=1S/C18H27NO5/c1-14-12-19(9-7-18(14,21)8-10-22-2)17(20)13-24-16-6-4-5-15(11-16)23-3/h4-6,11,14,21H,7-10,12-13H2,1-3H3/t14-,18-/m1/s1
• InChIKey: OKZNANFFXGYIEG-RDTXWAMCSA-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-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-1-[(3-methoxyphenoxy)acetyl]-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.401093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5104322
• LogD (pH = 7.4): 0.5104322
• Log P: 0.5104322
• 摩尔折射率: 90.6238 cm^3
• 极化性: 35.597187 Å^3
• 极化表面积: 68.23 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: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.39
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7