5-methyl-2-{4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 392216
• 分子式: C16H27N5
• 平均质量: 289.41908
• 单一同位素质量: 289.22664589
• SMILES: c1(N2CCN(CC3CN(CCC3)C)CC2)ncc(cn1)C
• Canonical SMILES: CN1CCCC(C1)CN1CCN(CC1)c1ncc(cn1)C
• InChI: InChI=1S/C16H27N5/c1-14-10-17-16(18-11-14)21-8-6-20(7-9-21)13-15-4-3-5-19(2)12-15/h10-11,15H,3-9,12-13H2,1-2H3
• InChIKey: UXXDDNGXXXOFGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-{4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 5-methyl-2-{4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl}pyrimidine
• 别名: 5-methyl-2-{4-[(1-methylpiperidin-3-yl)methyl]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): -2.9054456
• LogD (pH = 7.4): -0.4348387
• Log P: 1.7260699
• 摩尔折射率: 88.3585 cm^3
• 极化性: 33.29766 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.23
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3