1-[(2-hydroxy-5-phenylphenyl)methyl]piperidin-3-ol

• ChemBase编号: 493074
• 分子式: C18H21NO2
• 平均质量: 283.36484
• 单一同位素质量: 283.15722892
• SMILES: c1(cc(ccc1O)c1ccccc1)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)Cc1cc(ccc1O)c1ccccc1
• InChI: InChI=1S/C18H21NO2/c20-17-7-4-10-19(13-17)12-16-11-15(8-9-18(16)21)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,17,20-21H,4,7,10,12-13H2
• InChIKey: LYWFRCHGEADYAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-hydroxy-5-phenylphenyl)methyl]piperidin-3-ol
• IUPAC传统名: 1-[(2-hydroxy-5-phenylphenyl)methyl]piperidin-3-ol
• 别名: 1-[(4-hydroxy-3-biphenylyl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 8.1884775
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.23476316
• LogD (pH = 7.4): 1.2274013
• Log P: 1.9534532
• 摩尔折射率: 85.2213 cm^3
• 极化性: 34.399967 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -2.74
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3