(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-ol

• ChemBase编号: 853476
• 分子式: C21H29NO3
• 平均质量: 343.45986
• 单一同位素质量: 343.21474379
• SMILES: c1(oc(cc1)C)c1c(CN2C[C@H]([C@@](CC2)(CCOC)O)C)cccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C21H29NO3/c1-16-14-22(12-10-21(16,23)11-13-24-3)15-18-6-4-5-7-19(18)20-9-8-17(2)25-20/h4-9,16,23H,10-15H2,1-3H3/t16-,21-/m1/s1
• InChIKey: PDATVIKELMVYKF-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[2-(5-methyl-2-furyl)benzyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.405622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.65195286
• LogD (pH = 7.4): 0.9349873
• Log P: 2.5558121
• 摩尔折射率: 101.2167 cm^3
• 极化性: 40.45198 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: 2.93
• LOG S: -3.2
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 6