3-(2,4-dimethoxybenzoyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidine

• ChemBase编号: 378777
• 分子式: C21H22F3NO3
• 平均质量: 393.3994896
• 单一同位素质量: 393.15517823
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(C(=O)c2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)C1CCCN(C1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C21H22F3NO3/c1-27-14-5-6-15(19(10-14)28-2)21(26)13-4-3-9-25(11-13)12-16-17(22)7-8-18(23)20(16)24/h5-8,10,13H,3-4,9,11-12H2,1-2H3
• InChIKey: WEHKCBZGEUFPDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dimethoxybenzoyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidine
• IUPAC传统名: 3-(2,4-dimethoxybenzoyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidine
• 别名: (2,4-dimethoxyphenyl)[1-(2,3,6-trifluorobenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.208551
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4167345
• LogD (pH = 7.4): 3.9949398
• Log P: 4.010663
• 摩尔折射率: 100.2213 cm^3
• 极化性: 37.782616 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.74
• LOG S: -3.38
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4