(2R,4S)-1-[2-(2-fluorophenyl)benzoyl]-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 475696
• 分子式: C19H18FNO4
• 平均质量: 343.3489232
• 单一同位素质量: 343.12198628
• SMILES: N1(C(=O)c2c(c3c(F)cccc3)cccc2)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)c1ccccc1c1ccccc1F
• InChI: InChI=1S/C19H18FNO4/c20-16-8-4-3-6-14(16)13-5-1-2-7-15(13)18(23)21-10-9-12(22)11-17(21)19(24)25/h1-8,12,17,22H,9-11H2,(H,24,25)/t12-,17+/m0/s1
• InChIKey: TYVLVZBJUNEQFW-YVEFUNNKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-1-[2-(2-fluorophenyl)benzoyl]-4-hydroxypiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-1-[2-(2-fluorophenyl)benzoyl]-4-hydroxypiperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-[(2'-fluorobiphenyl-2-yl)carbonyl]-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8650763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42978802
• LogD (pH = 7.4): -1.1621208
• Log P: 2.0691648
• 摩尔折射率: 89.8366 cm^3
• 极化性: 35.235947 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.14
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 3