3-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}piperidin-3-ol

• ChemBase编号: 490831
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(N2CCN(CC3(O)CNCCC3)CC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)CC1(O)CCCNC1
• InChI: InChI=1S/C16H27N5O/c1-2-14-10-15(19-13-18-14)21-8-6-20(7-9-21)12-16(22)4-3-5-17-11-16/h10,13,17,22H,2-9,11-12H2,1H3
• InChIKey: LGRFQQXCFJKPIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}piperidin-3-ol
• IUPAC传统名: 3-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}piperidin-3-ol
• 别名: 3-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.0503435
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7321095
• LogD (pH = 7.4): -1.6601223
• Log P: 0.7660903
• 摩尔折射率: 88.8504 cm^3
• 极化性: 33.909523 Å^3
• 极化表面积: 64.52 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: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.04
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 4