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

• ChemBase编号: 352868
• 分子式: C17H26FNO3
• 平均质量: 311.3916432
• 单一同位素质量: 311.18967192
• SMILES: [C@]1([C@@H](CN(CC1)CCOc1ccc(F)cc1)C)(CCOC)O
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)CCOc1ccc(cc1)F
• InChI: InChI=1S/C17H26FNO3/c1-14-13-19(9-7-17(14,20)8-11-21-2)10-12-22-16-5-3-15(18)4-6-16/h3-6,14,20H,7-13H2,1-2H3/t14-,17-/m1/s1
• InChIKey: FHVZPCWCMFUOBV-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.40565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.207076
• LogD (pH = 7.4): 0.53421056
• Log P: 1.7110571
• 摩尔折射率: 84.6959 cm^3
• 极化性: 33.04019 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.1
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7