ethyl 4-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase编号: 837519
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: n1(c(CN2CC(N3CCN(C(=O)OCC)CC3)CCC2)ccc1)c1ncccn1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C21H30N6O2/c1-2-29-21(28)26-14-12-25(13-15-26)18-6-3-10-24(16-18)17-19-7-4-11-27(19)20-22-8-5-9-23-20/h4-5,7-9,11,18H,2-3,6,10,12-17H2,1H3
• InChIKey: XZYKCSWRAHGDCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.85878325
• LogD (pH = 7.4): 0.9018568
• Log P: 2.08576
• 摩尔折射率: 122.7647 cm^3
• 极化性: 43.295048 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.54
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 4