1-(4-ethylpiperazin-1-yl)-3-(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperidin-4-yl)propan-1-one

• ChemBase编号: 510454
• 分子式: C21H34N6O2
• 平均质量: 402.53366
• 单一同位素质量: 402.27432436
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCC(CCC(=O)N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C21H34N6O2/c1-2-25-11-13-26(14-12-25)18(28)4-3-16-6-9-27(10-7-16)21(29)20-19-17(5-8-22-20)23-15-24-19/h15-16,20,22H,2-14H2,1H3,(H,23,24)
• InChIKey: YYNXDLJZNXHYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperidin-4-yl)propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperidin-4-yl)propan-1-one
• 别名: 4-({4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}carbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.888798
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6847665
• LogD (pH = 7.4): -0.96214956
• Log P: -0.5888699
• 摩尔折射率: 112.6041 cm^3
• 极化性: 43.505695 Å^3
• 极化表面积: 84.57 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: 5
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.77
• 极化表面积: 84.57 Å^2
• 可自由旋转的化学键: 5