{4-[3-(dimethylamino)phenyl]-3-(hydroxymethyl)phenyl}methanol

• ChemBase编号: 382255
• 分子式: C16H19NO2
• 平均质量: 257.32756
• 单一同位素质量: 257.14157885
• SMILES: c1(c2cc(N(C)C)ccc2)c(cc(cc1)CO)CO
• Canonical SMILES: OCc1ccc(c(c1)CO)c1cccc(c1)N(C)C
• InChI: InChI=1S/C16H19NO2/c1-17(2)15-5-3-4-13(9-15)16-7-6-12(10-18)8-14(16)11-19/h3-9,18-19H,10-11H2,1-2H3
• InChIKey: MYCQHRQUDAKNND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[3-(dimethylamino)phenyl]-3-(hydroxymethyl)phenyl}methanol
• IUPAC传统名: {4-[3-(dimethylamino)phenyl]-3-(hydroxymethyl)phenyl}methanol
• 别名: [3'-(dimethylamino)biphenyl-2,4-diyl]dimethanol

理论计算性质

JChem

• Acid pKa: 14.725628
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.027435
• LogD (pH = 7.4): 2.1912696
• Log P: 2.1938155
• 摩尔折射率: 79.2546 cm^3
• 极化性: 31.053417 Å^3
• 极化表面积: 43.7 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: 2
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.55
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4