1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethan-1-one

• ChemBase编号: 711457
• 分子式: C20H29NO5
• 平均质量: 363.44796
• 单一同位素质量: 363.20457303
• SMILES: N1(C(=O)COc2c(OC)cccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: COc1ccccc1OCC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C20H29NO5/c1-15-13-21(10-9-20(15,23)16-7-11-25-12-8-16)19(22)14-26-18-6-4-3-5-17(18)24-2/h3-6,15-16,23H,7-14H2,1-2H3/t15-,20+/m1/s1
• InChIKey: RVRFDHZJPZEBRU-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
• 别名: (3R*,4R*)-1-[(2-methoxyphenoxy)acetyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.269259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9192348
• LogD (pH = 7.4): 0.91923475
• Log P: 0.9192348
• 摩尔折射率: 98.0084 cm^3
• 极化性: 38.549885 Å^3
• 极化表面积: 68.23 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.97
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5