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

• ChemBase编号: 655931
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: n1(c(CN2CCC(C(=O)OCC)(CCc3ccccc3)CC2)ccc1)c1ncccn1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccn1c1ncccn1)CCc1ccccc1
• InChI: InChI=1S/C25H30N4O2/c1-2-31-23(30)25(12-11-21-8-4-3-5-9-21)13-18-28(19-14-25)20-22-10-6-17-29(22)24-26-15-7-16-27-24/h3-10,15-17H,2,11-14,18-20H2,1H3
• InChIKey: PDTJOUAOVXSSKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3930361
• LogD (pH = 7.4): 4.1319456
• Log P: 4.7062063
• 摩尔折射率: 132.5385 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: 3.81
• LOG S: -4.85
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7