(3R,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 499451
• 分子式: C16H27NO3
• 平均质量: 281.39048
• 单一同位素质量: 281.19909373
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)Cc1oc(cc1)CC
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccc(o1)CC
• InChI: InChI=1S/C16H27NO3/c1-4-14-5-6-15(20-14)12-17-9-7-16(18,8-10-19-3)13(2)11-17/h5-6,13,18H,4,7-12H2,1-3H3/t13-,16-/m1/s1
• InChIKey: OXALBHISROZGJE-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[(5-ethyl-2-furyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.405616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4101529
• LogD (pH = 7.4): 0.34755507
• Log P: 1.4311091
• 摩尔折射率: 80.6045 cm^3
• 极化性: 31.32087 Å^3
• 极化表面积: 45.84 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: 1.56
• LOG S: -1.58
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 6