1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 732850
• 分子式: C23H22F3NO3
• 平均质量: 417.4208896
• 单一同位素质量: 417.15517823
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H22F3NO3/c1-14-6-7-19-18(12-14)15(2)20(30-19)21(28)27-10-8-22(29,9-11-27)16-4-3-5-17(13-16)23(24,25)26/h3-7,12-13,29H,8-11H2,1-2H3
• InChIKey: SQPRLPNPFVIRMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929952
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2213554
• LogD (pH = 7.4): 4.2213554
• Log P: 4.2213554
• 摩尔折射率: 107.931 cm^3
• 极化性: 40.748524 Å^3
• 极化表面积: 53.68 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: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -7.52
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 2