2-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 582377
• 分子式: C20H25NO2
• 平均质量: 311.418
• 单一同位素质量: 311.18852905
• SMILES: N1(Cc2c(O)cccc2)C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1Cc1ccccc1O
• InChI: InChI=1S/C20H25NO2/c22-19-12-9-16(10-13-19)8-11-18-6-3-4-14-21(18)15-17-5-1-2-7-20(17)23/h1-2,5,7,9-10,12-13,18,22-23H,3-4,6,8,11,14-15H2
• InChIKey: XHUBUHKMTCJZBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)phenol
• 别名: 2-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 7.9318743
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3455795
• LogD (pH = 7.4): 2.6632755
• Log P: 3.2380693
• 摩尔折射率: 94.3433 cm^3
• 极化性: 36.603878 Å^3
• 极化表面积: 43.7 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: 3
• 质子供体: 2
• Log P: 4.25
• LOG S: -3.51
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5