(3R,4S)-1-(3-chloro-4-fluorobenzoyl)-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 823291
• 分子式: C14H17ClFNO2
• 平均质量: 285.7416832
• 单一同位素质量: 285.09318469
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C14H17ClFNO2/c1-9-8-17(6-5-14(9,2)19)13(18)10-3-4-12(16)11(15)7-10/h3-4,7,9,19H,5-6,8H2,1-2H3/t9-,14+/m1/s1
• InChIKey: XFZFFLMBOBHLIJ-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(3-chloro-4-fluorobenzoyl)-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-(3-chloro-4-fluorobenzoyl)-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-(3-chloro-4-fluorobenzoyl)-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716353
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0959444
• LogD (pH = 7.4): 2.0959446
• Log P: 2.0959446
• 摩尔折射率: 72.7299 cm^3
• 极化性: 27.579956 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.12
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 1