2-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 748921
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCC(CCC(=O)N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C22H33N5O/c1-4-25-11-13-26(14-12-25)21(28)6-5-19-7-9-27(10-8-19)22-20(16-23)17(2)15-18(3)24-22/h15,19H,4-14H2,1-3H3
• InChIKey: QKAVXGHBPJUEQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6359612
• LogD (pH = 7.4): 2.2415123
• Log P: 2.5095804
• 摩尔折射率: 113.9698 cm^3
• 极化性: 42.990498 Å^3
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.69
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 5