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

• ChemBase编号: 496799
• 分子式: C20H31FN2O2
• 平均质量: 350.4707432
• 单一同位素质量: 350.23695646
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)C1CCN(c2cc(F)ccc2)CC1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C1CCN(CC1)c1cccc(c1)F
• InChI: InChI=1S/C20H31FN2O2/c1-16-15-23(12-8-20(16,24)9-13-25-2)18-6-10-22(11-7-18)19-5-3-4-17(21)14-19/h3-5,14,16,18,24H,6-13,15H2,1-2H3/t16-,20-/m1/s1
• InChIKey: MUQSPHVAZOKBHT-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4088138
• LogD (pH = 7.4): -0.15079486
• Log P: 1.9849339
• 摩尔折射率: 100.0933 cm^3
• 极化性: 38.285847 Å^3
• 极化表面积: 35.94 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.76
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5