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

• ChemBase编号: 390372
• 分子式: C17H23ClFNO3
• 平均质量: 343.8208232
• 单一同位素质量: 343.1350495
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H23ClFNO3/c1-16(2)10-20(7-6-17(16,22)11-23-3)15(21)8-12-4-5-13(19)9-14(12)18/h4-5,9,22H,6-8,10-11H2,1-3H3/t17-/m1/s1
• InChIKey: BRISSQITHNIVAW-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.546769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.164678
• LogD (pH = 7.4): 2.1646779
• Log P: 2.164678
• 摩尔折射率: 87.4191 cm^3
• 极化性: 33.983757 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.54
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4