2-[({1-azabicyclo[2.2.2]octan-3-yl}amino)methyl]-4-(6-methoxypyridin-2-yl)phenol

• ChemBase编号: 723394
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1c(c2cc(c(cc2)O)CNC2CN3CCC2CC3)cccc1OC
• Canonical SMILES: COc1cccc(n1)c1ccc(c(c1)CNC1CN2CCC1CC2)O
• InChI: InChI=1S/C20H25N3O2/c1-25-20-4-2-3-17(22-20)15-5-6-19(24)16(11-15)12-21-18-13-23-9-7-14(18)8-10-23/h2-6,11,14,18,21,24H,7-10,12-13H2,1H3
• InChIKey: WPZFRLQXQORDGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-azabicyclo[2.2.2]octan-3-yl}amino)methyl]-4-(6-methoxypyridin-2-yl)phenol
• IUPAC传统名: 2-({1-azabicyclo[2.2.2]octan-3-ylamino}methyl)-4-(6-methoxypyridin-2-yl)phenol
• 别名: 2-[(1-azabicyclo[2.2.2]oct-3-ylamino)methyl]-4-(6-methoxy-2-pyridinyl)phenol

理论计算性质

JChem

• Acid pKa: 7.711612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.21069826
• LogD (pH = 7.4): 1.2699244
• Log P: 1.718832
• 摩尔折射率: 98.6412 cm^3
• 极化性: 39.85629 Å^3
• 极化表面积: 57.62 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: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -2.05
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 4