(3R,4R)-1-[2-(3-fluorophenyl)ethyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 593278
• 分子式: C17H26FNO2
• 平均质量: 295.3922432
• 单一同位素质量: 295.1947573
• SMILES: [C@]1([C@@H](CN(CC1)CCc1cc(F)ccc1)C)(CCOC)O
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)CCc1cccc(c1)F
• InChI: InChI=1S/C17H26FNO2/c1-14-13-19(10-7-17(14,20)8-11-21-2)9-6-15-4-3-5-16(18)12-15/h3-5,12,14,20H,6-11,13H2,1-2H3/t14-,17-/m1/s1
• InChIKey: SHFJNXRUXLITQF-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.91649294
• LogD (pH = 7.4): 0.8002381
• Log P: 2.0801418
• 摩尔折射率: 83.5113 cm^3
• 极化性: 32.270096 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.04
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6