3-[2,4-bis(hydroxymethyl)phenyl]-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 720409
• 分子式: C21H27NO3
• 平均质量: 341.44398
• 单一同位素质量: 341.19909373
• SMILES: c1(c2c(cc(cc2)CO)CO)cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: OCc1ccc(c(c1)CO)c1cc(CCC2CCCCN2)cc(c1)O
• InChI: InChI=1S/C21H27NO3/c23-13-16-5-7-21(18(10-16)14-24)17-9-15(11-20(25)12-17)4-6-19-3-1-2-8-22-19/h5,7,9-12,19,22-25H,1-4,6,8,13-14H2
• InChIKey: NRWUQLIUMUREQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2,4-bis(hydroxymethyl)phenyl]-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-[2,4-bis(hydroxymethyl)phenyl]-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 2',4'-bis(hydroxymethyl)-5-(2-piperidin-2-ylethyl)biphenyl-3-ol

理论计算性质

JChem

• Acid pKa: 9.730732
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.2438249
• LogD (pH = 7.4): 0.30332908
• Log P: 2.2249813
• 摩尔折射率: 101.2231 cm^3
• 极化性: 40.43086 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 2.09
• LOG S: -1.89
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6