4,4,4-trifluoro-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]butan-1-one

• ChemBase编号: 823477
• 分子式: C13H22F3NO3
• 平均质量: 297.3138896
• 单一同位素质量: 297.15517823
• SMILES: N1(C(=O)CCC(F)(F)F)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C13H22F3NO3/c1-10-9-17(11(18)3-4-13(14,15)16)7-5-12(10,19)6-8-20-2/h10,19H,3-9H2,1-2H3/t10-,12-/m1/s1
• InChIKey: BNRKDBPZMOUESN-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]butan-1-one
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-(4,4,4-trifluorobutanoyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48646572
• LogD (pH = 7.4): 0.4864659
• Log P: 0.48646596
• 摩尔折射率: 68.2097 cm^3
• 极化性: 25.909605 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.13
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6