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

• ChemBase编号: 698877
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(c(CN2CC(C(=O)OCC)(CCC2)CCOC)ccc1)c1ncccn1
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cccn1c1ncccn1)C(=O)OCC
• InChI: InChI=1S/C20H28N4O3/c1-3-27-18(25)20(9-14-26-2)8-5-12-23(16-20)15-17-7-4-13-24(17)19-21-10-6-11-22-19/h4,6-7,10-11,13H,3,5,8-9,12,14-16H2,1-2H3
• InChIKey: DFMZRDATZQOKLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.42
• LOG S: -2.17
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7

JChem

• LogD (pH = 5.5): -0.31419814
• LogD (pH = 7.4): 1.4491631
• Log P: 2.490189
• 摩尔折射率: 114.3684 cm^3
• 极化性: 40.213943 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 0
• 里宾斯基五规则: true