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

• ChemBase编号: 457663
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: n1(c(CN2CC(C(=O)OCC)(CCc3ccccc3)CCC2)ccc1)c1ncccn1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cccn1c1ncccn1)CCc1ccccc1
• InChI: InChI=1S/C25H30N4O2/c1-2-31-23(30)25(14-12-21-9-4-3-5-10-21)13-7-17-28(20-25)19-22-11-6-18-29(22)24-26-15-8-16-27-24/h3-6,8-11,15-16,18H,2,7,12-14,17,19-20H2,1H3
• InChIKey: DMEYKEZVQBHHIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-phenylethyl)-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-phenylethyl)-1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 3-(2-phenylethyl)-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): 1.9427762
• LogD (pH = 7.4): 3.6837542
• Log P: 4.862114
• 摩尔折射率: 132.3845 cm^3
• 极化性: 47.272045 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.6
• LOG S: -4.35
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7