1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one

• ChemBase编号: 702321
• 分子式: C14H22F3NO2
• 平均质量: 293.3251896
• 单一同位素质量: 293.16026361
• SMILES: N1(C(=O)CCC(F)(F)F)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCC(F)(F)F)CC1CC1
• InChI: InChI=1S/C14H22F3NO2/c15-14(16,17)6-4-12(20)18-7-1-5-13(9-18,10-19)8-11-2-3-11/h11,19H,1-10H2
• InChIKey: MPHFRTLWCLVGLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one
• 别名: [3-(cyclopropylmethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.069979
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7773286
• LogD (pH = 7.4): 1.777329
• Log P: 1.7773291
• 摩尔折射率: 69.0053 cm^3
• 极化性: 26.248343 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.17
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6