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

• ChemBase编号: 435722
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(cc(c2ncccc2)ccc1O)CNC1CN2CCC1CC2
• Canonical SMILES: Oc1ccc(cc1CNC1CN2CCC1CC2)c1ccccn1
• InChI: InChI=1S/C19H23N3O/c23-19-5-4-15(17-3-1-2-8-20-17)11-16(19)12-21-18-13-22-9-6-14(18)7-10-22/h1-5,8,11,14,18,21,23H,6-7,9-10,12-13H2
• InChIKey: WEQPVRQMEISUDR-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-(pyridin-2-yl)phenol
• IUPAC传统名: 2-({1-azabicyclo[2.2.2]octan-3-ylamino}methyl)-4-(pyridin-2-yl)phenol
• 别名: 2-[(1-azabicyclo[2.2.2]oct-3-ylamino)methyl]-4-(2-pyridinyl)phenol

理论计算性质

JChem

• Acid pKa: 7.7432
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6967513
• LogD (pH = 7.4): 0.8111672
• Log P: 1.2798806
• 摩尔折射率: 91.8645 cm^3
• 极化性: 37.36637 Å^3
• 极化表面积: 48.39 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: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -1.81
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4