1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 660589
• 分子式: C19H18F3N3O2
• 平均质量: 377.3603296
• 单一同位素质量: 377.13511149
• SMILES: c12c(CN3CCC(c4cc(C(F)(F)F)ccc4)(CC3)O)cccc1non2
• Canonical SMILES: OC1(CCN(CC1)Cc1cccc2c1non2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N3O2/c20-19(21,22)15-5-2-4-14(11-15)18(26)7-9-25(10-8-18)12-13-3-1-6-16-17(13)24-27-23-16/h1-6,11,26H,7-10,12H2
• InChIKey: HDCYTOWXKNLEIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.931657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29518637
• LogD (pH = 7.4): 2.0572522
• Log P: 3.1088152
• 摩尔折射率: 94.8777 cm^3
• 极化性: 36.03429 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.89
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4