1-(2H-1,3-benzodioxol-4-ylmethyl)-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 846331
• 分子式: C21H20F3NO3
• 平均质量: 391.3836096
• 单一同位素质量: 391.13952817
• SMILES: C(c1cc(C(=O)C2CN(Cc3c4OCOc4ccc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C21H20F3NO3/c22-21(23,24)17-7-1-4-14(10-17)19(26)15-6-3-9-25(11-15)12-16-5-2-8-18-20(16)28-13-27-18/h1-2,4-5,7-8,10,15H,3,6,9,11-13H2
• InChIKey: UOFBUNYRQNPBFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-4-ylmethyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-4-ylmethyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: [1-(1,3-benzodioxol-4-ylmethyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.358995
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.428299
• LogD (pH = 7.4): 4.0568223
• Log P: 4.3989816
• 摩尔折射率: 98.3863 cm^3
• 极化性: 37.161118 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.71
• LOG S: -4.0
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4