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

• ChemBase编号: 533546
• 分子式: C16H21F2NO3
• 平均质量: 313.3396464
• 单一同位素质量: 313.14894998
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)C)(C)C)c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)C(=O)N1CC[C@](C(C1)(C)C)(C)O)F
• InChI: InChI=1S/C16H21F2NO3/c1-15(2)9-19(8-7-16(15,3)21)14(20)12-10(17)5-6-11(22-4)13(12)18/h5-6,21H,7-9H2,1-4H3/t16-/m0/s1
• InChIKey: NGEDJDIHRDZYJS-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5038805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9692823
• LogD (pH = 7.4): 1.9692823
• Log P: 1.9692823
• 摩尔折射率: 78.9476 cm^3
• 极化性: 29.76156 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: 1.45
• LOG S: -2.72
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2