ethyl 2-({[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}amino)pyridine-3-carboxylate

• ChemBase编号: 492134
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNc2c(C(=O)OCC)cccn2)cccn1
• Canonical SMILES: CCOC(=O)c1cccnc1NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H25N5O3/c1-3-28-20(27)17-7-5-8-21-18(17)23-14-16-6-4-9-22-19(16)25-12-10-24(11-13-25)15(2)26/h4-9H,3,10-14H2,1-2H3,(H,21,23)
• InChIKey: XOIXLGFIAFLAMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}amino)pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-({[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}amino)pyridine-3-carboxylate
• 别名: ethyl 2-({[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}amino)nicotinate

理论计算性质

JChem

• Acid pKa: 16.299767
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3364179
• LogD (pH = 7.4): 2.0919497
• Log P: 2.11641
• 摩尔折射率: 108.7014 cm^3
• 极化性: 40.062077 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -3.68
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5