[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl][(3-methylpyridin-4-yl)methyl]amine

• ChemBase编号: 483631
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C12(Oc3ccc(cc3)CNCc3c(cncc3)C)CN(CC1)CCC2
• Canonical SMILES: Cc1cnccc1CNCc1ccc(cc1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C21H27N3O/c1-17-13-22-10-7-19(17)15-23-14-18-3-5-20(6-4-18)25-21-8-2-11-24(16-21)12-9-21/h3-7,10,13,23H,2,8-9,11-12,14-16H2,1H3
• InChIKey: GOZJXEXKSAHURU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl][(3-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: [(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl][(3-methylpyridin-4-yl)methyl]amine
• 别名: 1-[4-(1-azabicyclo[3.2.1]oct-5-yloxy)phenyl]-N-[(3-methylpyridin-4-yl)methyl]methanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -1.62
• 极化表面积: 37.39 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6741254
• LogD (pH = 7.4): -0.9726392
• Log P: 2.690558
• 摩尔折射率: 101.2824 cm^3
• 极化性: 39.653038 Å^3
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 6