ethyl 3-[(2,4-difluorophenyl)methyl]-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-3-carboxylate

• ChemBase编号: 654995
• 分子式: C24H26F2N4O2
• 平均质量: 440.4856464
• 单一同位素质量: 440.20238253
• SMILES: C1(C(=O)OCC)(Cc2c(cc(cc2)F)F)CN(Cc2n(c3ncccn3)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cccn1c1ncccn1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C24H26F2N4O2/c1-2-32-22(31)24(15-18-7-8-19(25)14-21(18)26)9-4-12-29(17-24)16-20-6-3-13-30(20)23-27-10-5-11-28-23/h3,5-8,10-11,13-14H,2,4,9,12,15-17H2,1H3
• InChIKey: GFYXSHWUESURDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.231903
• LogD (pH = 7.4): 3.9965007
• Log P: 4.702949
• 摩尔折射率: 128.2163 cm^3
• 极化性: 44.776886 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.51
• LOG S: -4.0
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6