2-({[(4-chlorophenyl)methyl]amino}methyl)-4-(pyridin-3-yl)phenol

• ChemBase编号: 641549
• 分子式: C19H17ClN2O
• 平均质量: 324.80408
• 单一同位素质量: 324.10294085
• SMILES: c1(cc(ccc1O)c1cnccc1)CNCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CNCc1cc(ccc1O)c1cccnc1
• InChI: InChI=1S/C19H17ClN2O/c20-18-6-3-14(4-7-18)11-22-13-17-10-15(5-8-19(17)23)16-2-1-9-21-12-16/h1-10,12,22-23H,11,13H2
• InChIKey: OZKYWQSBECCCDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(4-chlorophenyl)methyl]amino}methyl)-4-(pyridin-3-yl)phenol
• IUPAC传统名: 2-({[(4-chlorophenyl)methyl]amino}methyl)-4-(pyridin-3-yl)phenol
• 别名: 2-{[(4-chlorobenzyl)amino]methyl}-4-(3-pyridinyl)phenol

理论计算性质

JChem

• Acid pKa: 8.0695095
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.86668664
• LogD (pH = 7.4): 2.287531
• Log P: 2.9363692
• 摩尔折射率: 93.6836 cm^3
• 极化性: 37.677006 Å^3
• 极化表面积: 45.15 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: 3.29
• LOG S: -4.05
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5