5-chloro-2-{4-[2-methyl-2-(piperidin-1-yl)propyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 792751
• 分子式: C17H28ClN5
• 平均质量: 337.89072
• 单一同位素质量: 337.2033236
• SMILES: c1(N2CCN(CC(N3CCCCC3)(C)C)CC2)ncc(cn1)Cl
• Canonical SMILES: CC(N1CCCCC1)(CN1CCN(CC1)c1ncc(cn1)Cl)C
• InChI: InChI=1S/C17H28ClN5/c1-17(2,23-6-4-3-5-7-23)14-21-8-10-22(11-9-21)16-19-12-15(18)13-20-16/h12-13H,3-11,14H2,1-2H3
• InChIKey: PKNCEFUGXICZNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-{4-[2-methyl-2-(piperidin-1-yl)propyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 5-chloro-2-{4-[2-methyl-2-(piperidin-1-yl)propyl]piperazin-1-yl}pyrimidine
• 别名: 5-chloro-2-[4-(2-methyl-2-piperidin-1-ylpropyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.68903446
• LogD (pH = 7.4): 0.3117825
• Log P: 2.8538918
• 摩尔折射率: 97.1699 cm^3
• 极化性: 37.100086 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.33
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4