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

• ChemBase编号: 602331
• 分子式: C15H18ClF2NO2
• 平均质量: 317.7587264
• 单一同位素质量: 317.09941294
• SMILES: N1(C(=O)Cc2c(cc(c(c2)F)F)Cl)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)Cc1cc(F)c(cc1Cl)F
• InChI: InChI=1S/C15H18ClF2NO2/c1-9-8-19(4-3-15(9,2)21)14(20)6-10-5-12(17)13(18)7-11(10)16/h5,7,9,21H,3-4,6,8H2,1-2H3/t9-,15+/m1/s1
• InChIKey: YADHORPOJPJXGQ-PSLIRLAXSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4,5-difluorophenyl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chloro-4,5-difluorophenyl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone
• 别名: (3R*,4S*)-1-[(2-chloro-4,5-difluorophenyl)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): 2.218812
• LogD (pH = 7.4): 2.218812
• Log P: 2.218812
• 摩尔折射率: 76.9977 cm^3
• 极化性: 29.352522 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: 2.07
• LOG S: -3.29
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2