3-[2-(piperidin-2-yl)ethyl]-5-(pyrimidin-2-yl)phenol

• ChemBase编号: 822823
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(c2cc(cc(c2)CCC2NCCCC2)O)ncccn1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ncccn1
• InChI: InChI=1S/C17H21N3O/c21-16-11-13(5-6-15-4-1-2-7-18-15)10-14(12-16)17-19-8-3-9-20-17/h3,8-12,15,18,21H,1-2,4-7H2
• InChIKey: IQCPDMRMGGHUER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(piperidin-2-yl)ethyl]-5-(pyrimidin-2-yl)phenol
• IUPAC传统名: 3-[2-(piperidin-2-yl)ethyl]-5-(pyrimidin-2-yl)phenol
• 别名: 3-(2-piperidin-2-ylethyl)-5-pyrimidin-2-ylphenol

理论计算性质

JChem

• Acid pKa: 9.408355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15556253
• LogD (pH = 7.4): 0.50387967
• Log P: 2.1940975
• 摩尔折射率: 94.5305 cm^3
• 极化性: 33.04819 Å^3
• 极化表面积: 58.04 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: 2
• Log P: 3.19
• LOG S: -2.4
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4