3-(2,5-difluorobenzoyl)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine

• ChemBase编号: 439297
• 分子式: C22H25F2NO4
• 平均质量: 405.4350064
• 单一同位素质量: 405.17516473
• SMILES: c1(C(=O)C2CN(Cc3c(c(c(cc3)OC)OC)OC)CCC2)c(ccc(c1)F)F
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCCC(C1)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C22H25F2NO4/c1-27-19-9-6-15(21(28-2)22(19)29-3)13-25-10-4-5-14(12-25)20(26)17-11-16(23)7-8-18(17)24/h6-9,11,14H,4-5,10,12-13H2,1-3H3
• InChIKey: CPPQTMYEFABFKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-difluorobenzoyl)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-(2,5-difluorobenzoyl)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine
• 别名: (2,5-difluorophenyl)[1-(2,3,4-trimethoxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.429761
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.437859
• LogD (pH = 7.4): 3.6223707
• Log P: 3.7102897
• 摩尔折射率: 106.4681 cm^3
• 极化性: 40.59292 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.5
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4