[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl](pyridin-2-ylmethyl)amine

• ChemBase编号: 746972
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: C12(Oc3ccc(cc3)CNCc3ncccc3)CN(CC1)CCC2
• Canonical SMILES: c1ccc(nc1)CNCc1ccc(cc1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C20H25N3O/c1-2-11-22-18(4-1)15-21-14-17-5-7-19(8-6-17)24-20-9-3-12-23(16-20)13-10-20/h1-2,4-8,11,21H,3,9-10,12-16H2
• InChIKey: BIGBBHXWNMGYQA-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](pyridin-2-ylmethyl)amine
• IUPAC传统名: [(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl](pyridin-2-ylmethyl)amine
• 别名: 1-[4-(1-azabicyclo[3.2.1]oct-5-yloxy)phenyl]-N-(pyridin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4081886
• LogD (pH = 7.4): -0.59130013
• Log P: 2.2586086
• 摩尔折射率: 95.719 cm^3
• 极化性: 37.88723 Å^3
• 极化表面积: 37.39 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: 1
• Log P: 2.19
• LOG S: -1.12
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 6