1-(5-chloropyridine-2-carbonyl)-2-(4-methylpiperazine-1-carbonyl)piperazine

• ChemBase编号: 377922
• 分子式: C16H22ClN5O2
• 平均质量: 351.83118
• 单一同位素质量: 351.14620265
• SMILES: N1(C(C(=O)N2CCN(CC2)C)CNCC1)C(=O)c1ncc(cc1)Cl
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CNCCN1C(=O)c1ccc(cn1)Cl
• InChI: InChI=1S/C16H22ClN5O2/c1-20-6-8-21(9-7-20)16(24)14-11-18-4-5-22(14)15(23)13-3-2-12(17)10-19-13/h2-3,10,14,18H,4-9,11H2,1H3
• InChIKey: CPIZTMGIIZLARL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridine-2-carbonyl)-2-(4-methylpiperazine-1-carbonyl)piperazine
• IUPAC传统名: 1-(5-chloropyridine-2-carbonyl)-2-(4-methylpiperazine-1-carbonyl)piperazine
• 别名: 1-[(5-chloro-2-pyridinyl)carbonyl]-2-[(4-methyl-1-piperazinyl)carbonyl]piperazine

理论计算性质

JChem

• Acid pKa: 16.813267
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2971792
• LogD (pH = 7.4): -0.5998012
• Log P: -0.31499884
• 摩尔折射率: 91.4567 cm^3
• 极化性: 35.43141 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.73
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 2