4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]butan-1-one

• ChemBase编号: 542640
• 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)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C13H22F3NO3/c1-20-8-6-12(10-18)4-2-7-17(9-12)11(19)3-5-13(14,15)16/h18H,2-10H2,1H3
• InChIKey: QOBSMVIVDHPZFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]butan-1-one
• 别名: [3-(2-methoxyethyl)-1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.066491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71591467
• LogD (pH = 7.4): 0.715915
• Log P: 0.7159151
• 摩尔折射率: 68.3378 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.0
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7