3-[2-(piperidin-2-yl)ethyl]-5-(pyridin-4-yl)phenol

• ChemBase编号: 399239
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: c1(cc(cc(c1)CCC1NCCCC1)O)c1ccncc1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ccncc1
• InChI: InChI=1S/C18H22N2O/c21-18-12-14(4-5-17-3-1-2-8-20-17)11-16(13-18)15-6-9-19-10-7-15/h6-7,9-13,17,20-21H,1-5,8H2
• InChIKey: GNOSEAFVRFCKGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(piperidin-2-yl)ethyl]-5-(pyridin-4-yl)phenol
• IUPAC传统名: 3-[2-(piperidin-2-yl)ethyl]-5-(pyridin-4-yl)phenol
• 别名: 3-(2-piperidin-2-ylethyl)-5-pyridin-4-ylphenol

理论计算性质

JChem

• Acid pKa: 9.733856
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.030577434
• LogD (pH = 7.4): 0.6182779
• Log P: 2.5436578
• 摩尔折射率: 85.4344 cm^3
• 极化性: 34.665916 Å^3
• 极化表面积: 45.15 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: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -2.29
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4