(4S)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 452674
• 分子式: C17H23ClFNO3
• 平均质量: 343.8208232
• 单一同位素质量: 343.1350495
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)COC)(C)C)c(c(ccc1F)C)Cl
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C17H23ClFNO3/c1-11-5-6-12(19)13(14(11)18)15(21)20-8-7-17(22,10-23-4)16(2,3)9-20/h5-6,22H,7-10H2,1-4H3/t17-/m1/s1
• InChIKey: CVBYJQUEYUKMHL-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6979342
• LogD (pH = 7.4): 2.697934
• Log P: 2.6979342
• 摩尔折射率: 88.4089 cm^3
• 极化性: 33.721 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.21
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3