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

• ChemBase编号: 391430
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(cc(ccc1O)c1cnccc1)CN(CCN(C)C)CC
• Canonical SMILES: CCN(Cc1cc(ccc1O)c1cccnc1)CCN(C)C
• InChI: InChI=1S/C18H25N3O/c1-4-21(11-10-20(2)3)14-17-12-15(7-8-18(17)22)16-6-5-9-19-13-16/h5-9,12-13,22H,4,10-11,14H2,1-3H3
• InChIKey: HLWFSGULZMJZKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.158078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2628819
• LogD (pH = 7.4): 0.44556883
• Log P: 1.1745213
• 摩尔折射率: 92.3286 cm^3
• 极化性: 37.00301 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -1.24
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5