4-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperazin-2-one

• ChemBase编号: 561464
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1c(nc(cc1N1CC(=O)NCC1)CC)N1CCCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCCC1)N1CCNC(=O)C1
• InChI: InChI=1S/C15H23N5O/c1-2-12-10-13(20-9-6-16-14(21)11-20)18-15(17-12)19-7-4-3-5-8-19/h10H,2-9,11H2,1H3,(H,16,21)
• InChIKey: XJVOLNDKDDASRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperazin-2-one
• IUPAC传统名: 4-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperazin-2-one
• 别名: 4-[6-ethyl-2-(1-piperidinyl)-4-pyrimidinyl]-2-piperazinone

理论计算性质

JChem

• 摩尔折射率: 84.0339 cm^3
• 极化性: 30.758198 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.894527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32631117
• LogD (pH = 7.4): 1.6532172
• Log P: 1.9445307

Provided by Chembridge

• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.29