2-(3-chloro-5-fluorophenyl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 366176
• 分子式: C15H19ClFNO2
• 平均质量: 299.7682632
• 单一同位素质量: 299.10883475
• SMILES: N1(C(=O)Cc2cc(cc(c2)Cl)F)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: Fc1cc(cc(c1)Cl)CC(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C15H19ClFNO2/c1-10-9-18(4-3-15(10,2)20)14(19)7-11-5-12(16)8-13(17)6-11/h5-6,8,10,20H,3-4,7,9H2,1-2H3/t10-,15+/m1/s1
• InChIKey: FGLHDXNCQRLDTI-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-5-fluorophenyl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-5-fluorophenyl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone
• 别名: (3R*,4S*)-1-[(3-chloro-5-fluorophenyl)acetyl]-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716386
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.07611
• LogD (pH = 7.4): 2.0761101
• Log P: 2.0761101
• 摩尔折射率: 76.7813 cm^3
• 极化性: 29.588137 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.23
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2