(3R,4S)-1-(2,3-difluoro-6-methoxybenzoyl)-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 409958
• 分子式: C15H19F2NO3
• 平均质量: 299.3130664
• 单一同位素质量: 299.13329991
• SMILES: c1(C(=O)N2C[C@H]([C@](CC2)(O)C)C)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N1CC[C@]([C@@H](C1)C)(C)O)F)F
• InChI: InChI=1S/C15H19F2NO3/c1-9-8-18(7-6-15(9,2)20)14(19)12-11(21-3)5-4-10(16)13(12)17/h4-5,9,20H,6-8H2,1-3H3/t9-,15+/m1/s1
• InChIKey: LVBOLRFZOGFCMV-PSLIRLAXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(2,3-difluoro-6-methoxybenzoyl)-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-(2,3-difluoro-6-methoxybenzoyl)-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-(2,3-difluoro-6-methoxybenzoyl)-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4769306
• LogD (pH = 7.4): 1.4769306
• Log P: 1.4769306
• 摩尔折射率: 74.6047 cm^3
• 极化性: 27.94008 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.42
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2