1-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 660696
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: n1(C(C(=O)N2CCC(CCC(=O)N3CCN(CC3)CC)CC2)C)ncc(c1)C
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)C(n1ncc(c1)C)C
• InChI: InChI=1S/C21H35N5O2/c1-4-23-11-13-24(14-12-23)20(27)6-5-19-7-9-25(10-8-19)21(28)18(3)26-16-17(2)15-22-26/h15-16,18-19H,4-14H2,1-3H3
• InChIKey: WCENOPFSRSGGDJ-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-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-2-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 1-ethyl-4-(3-{1-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6752913
• LogD (pH = 7.4): 0.8848459
• Log P: 1.1523021
• 摩尔折射率: 122.169 cm^3
• 极化性: 42.69884 Å^3
• 极化表面积: 61.68 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: 1.51
• LOG S: -3.33
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6