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

• ChemBase编号: 581199
• 分子式: C22H26FNO3
• 平均质量: 371.4451432
• 单一同位素质量: 371.18967192
• SMILES: N1(C(=O)c2cc(c3ccc(cc3)F)ccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H26FNO3/c1-16-15-24(12-10-22(16,26)11-13-27-2)21(25)19-5-3-4-18(14-19)17-6-8-20(23)9-7-17/h3-9,14,16,26H,10-13,15H2,1-2H3/t16-,22-/m1/s1
• InChIKey: NEEVWLQROGJPHE-OPAMFIHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.403935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7953014
• LogD (pH = 7.4): 2.7953017
• Log P: 2.7953017
• 摩尔折射率: 104.2216 cm^3
• 极化性: 40.90564 Å^3
• 极化表面积: 49.77 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: 2.18
• LOG S: -3.77
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5