1-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 508217
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(C(=O)N1CCC(CCC(=O)N2CCN(CC2)CC)CC1)c1n(ccc1)C
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C21H32N4O3/c1-3-23-13-15-24(16-14-23)19(26)7-6-17-8-11-25(12-9-17)21(28)20(27)18-5-4-10-22(18)2/h4-5,10,17H,3,6-9,11-16H2,1-2H3
• InChIKey: GANNUSZEYQLETD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9224211
• LogD (pH = 7.4): 0.63762105
• Log P: 0.90507615
• 摩尔折射率: 109.3766 cm^3
• 极化性: 41.81554 Å^3
• 极化表面积: 65.86 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: 4
• 质子供体: 0
• Log P: -0.12
• LOG S: -3.24
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 6