1-[5-(hydroxymethyl)furan-2-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 672022
• 分子式: C18H18F3NO4
• 平均质量: 369.3350296
• 单一同位素质量: 369.11879272
• SMILES: c1(C(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3NO4/c19-18(20,21)13-3-1-2-12(10-13)17(25)6-8-22(9-7-17)16(24)15-5-4-14(11-23)26-15/h1-5,10,23,25H,6-9,11H2
• InChIKey: QVGPWJAXVWBCJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(hydroxymethyl)furan-2-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[5-(hydroxymethyl)furan-2-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[5-(hydroxymethyl)-2-furoyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.46087
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3282862
• LogD (pH = 7.4): 1.3282858
• Log P: 1.3282862
• 摩尔折射率: 88.2143 cm^3
• 极化性: 32.421417 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.86
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4