3-(2H-1,3-benzodioxole-5-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine

• ChemBase编号: 548105
• 分子式: C21H20F3NO3
• 平均质量: 391.3836096
• 单一同位素质量: 391.13952817
• SMILES: C(c1cc(CN2CC(C(=O)c3cc4c(OCO4)cc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)C1CCCN(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H20F3NO3/c22-21(23,24)17-5-1-3-14(9-17)11-25-8-2-4-16(12-25)20(26)15-6-7-18-19(10-15)28-13-27-18/h1,3,5-7,9-10,16H,2,4,8,11-13H2
• InChIKey: HTDIVYGQDLLFRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine
• 别名: 1,3-benzodioxol-5-yl{1-[3-(trifluoromethyl)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.497215
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7103424
• LogD (pH = 7.4): 4.1918383
• Log P: 4.3989816
• 摩尔折射率: 98.3863 cm^3
• 极化性: 37.161045 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: 4.82
• LOG S: -3.71
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4