(1-{2-[(5-methylpyrimidin-2-yl)amino]ethyl}piperidin-4-yl)methanol

• ChemBase编号: 480258
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(ncc(cn1)C)NCCN1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)CCNc1ncc(cn1)C
• InChI: InChI=1S/C13H22N4O/c1-11-8-15-13(16-9-11)14-4-7-17-5-2-12(10-18)3-6-17/h8-9,12,18H,2-7,10H2,1H3,(H,14,15,16)
• InChIKey: LIKOTGBIRIEQAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{2-[(5-methylpyrimidin-2-yl)amino]ethyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{2-[(5-methylpyrimidin-2-yl)amino]ethyl}piperidin-4-yl)methanol
• 别名: (1-{2-[(5-methylpyrimidin-2-yl)amino]ethyl}piperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.339688
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1273825
• LogD (pH = 7.4): -0.35309273
• Log P: 0.51202583
• 摩尔折射率: 74.4647 cm^3
• 极化性: 27.593546 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -0.8
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5