(4S)-1-[3-(3-fluorophenyl)benzoyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 374138
• 分子式: C22H26FNO3
• 平均质量: 371.4451432
• 单一同位素质量: 371.18967192
• SMILES: N1(C(=O)c2cc(c3cc(F)ccc3)ccc2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C22H26FNO3/c1-21(2)14-24(11-10-22(21,26)15-27-3)20(25)18-8-4-6-16(12-18)17-7-5-9-19(23)13-17/h4-9,12-13,26H,10-11,14-15H2,1-3H3/t22-/m1/s1
• InChIKey: RLGDDRADMWLNCY-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[3-(3-fluorophenyl)benzoyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[3-(3-fluorophenyl)benzoyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-[(3'-fluorobiphenyl-3-yl)carbonyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2276933
• LogD (pH = 7.4): 3.227693
• Log P: 3.2276936
• 摩尔折射率: 103.6991 cm^3
• 极化性: 40.90809 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.29
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4