[(3-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl](methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 614326
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C12(Oc3cc(CN(Cc4cnccc4)C)ccc3)CN(CC1)CCC2
• Canonical SMILES: CN(Cc1cccnc1)Cc1cccc(c1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C21H27N3O/c1-23(16-19-6-3-10-22-14-19)15-18-5-2-7-20(13-18)25-21-8-4-11-24(17-21)12-9-21/h2-3,5-7,10,13-14H,4,8-9,11-12,15-17H2,1H3
• InChIKey: WKPMZMZYDJVWAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1860702
• LogD (pH = 7.4): -0.32971606
• Log P: 2.5601845
• 摩尔折射率: 101.5359 cm^3
• 极化性: 39.731915 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -1.58
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6