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

• ChemBase编号: 682111
• 分子式: C20H20F3NO2
• 平均质量: 363.3735096
• 单一同位素质量: 363.14461355
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C20H20F3NO2/c1-26-15-6-2-4-13(10-15)20(25)14-5-3-9-24(11-14)12-16-17(21)7-8-18(22)19(16)23/h2,4,6-8,10,14H,3,5,9,11-12H2,1H3
• InChIKey: IPWPRDVAWAOQSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.34961
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4452362
• LogD (pH = 7.4): 4.1454835
• Log P: 4.1683345
• 摩尔折射率: 93.7581 cm^3
• 极化性: 35.22984 Å^3
• 极化表面积: 29.54 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: 3
• 质子供体: 0
• Log P: 4.71
• LOG S: -3.66
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4