(3S,4R)-4-methyl-3-(2-methylpropyl)-1-(2,4,5-trifluorobenzoyl)piperidin-4-ol

• ChemBase编号: 408121
• 分子式: C17H22F3NO2
• 平均质量: 329.3572896
• 单一同位素质量: 329.16026361
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC(C)C)c(cc(c(c1)F)F)F
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cc(F)c(cc1F)F)C
• InChI: InChI=1S/C17H22F3NO2/c1-10(2)6-11-9-21(5-4-17(11,3)23)16(22)12-7-14(19)15(20)8-13(12)18/h7-8,10-11,23H,4-6,9H2,1-3H3/t11-,17+/m0/s1
• InChIKey: PLSVEBIRUQCMBK-APPDUMDISA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-(2,4,5-trifluorobenzoyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-(2,4,5-trifluorobenzoyl)piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-4-methyl-1-(2,4,5-trifluorobenzoyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.707141
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9534602
• LogD (pH = 7.4): 2.9534602
• Log P: 2.9534602
• 摩尔折射率: 82.1085 cm^3
• 极化性: 30.624302 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.78
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3