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

• ChemBase编号: 535976
• 分子式: C16H20ClF2NO2
• 平均质量: 331.7853064
• 单一同位素质量: 331.11506301
• SMILES: N1(C(=O)Cc2c(cc(c(c2)F)F)Cl)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)Cc1cc(F)c(cc1Cl)F
• InChI: InChI=1S/C16H20ClF2NO2/c1-15(2)9-20(5-4-16(15,3)22)14(21)7-10-6-12(18)13(19)8-11(10)17/h6,8,22H,4-5,7,9H2,1-3H3/t16-/m0/s1
• InChIKey: GQYODAHUYGBLGA-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503912
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7111635
• LogD (pH = 7.4): 2.7111635
• Log P: 2.7111635
• 摩尔折射率: 81.3406 cm^3
• 极化性: 31.172089 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: 2.61
• LOG S: -3.85
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2