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

• ChemBase编号: 823808
• 分子式: C17H21NO2
• 平均质量: 271.35414
• 单一同位素质量: 271.15722892
• SMILES: c1(c(cc(cc1)CO)CO)c1ccc(CN(C)C)cc1
• Canonical SMILES: OCc1cc(CO)ccc1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C17H21NO2/c1-18(2)10-13-3-6-15(7-4-13)17-8-5-14(11-19)9-16(17)12-20/h3-9,19-20H,10-12H2,1-2H3
• InChIKey: XKEXDUGAKBXKCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.726699
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1045537
• LogD (pH = 7.4): 0.543678
• Log P: 2.0271685
• 摩尔折射率: 83.3687 cm^3
• 极化性: 33.30191 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: 1.37
• LOG S: -1.34
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5