[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl](1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 555438
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c([nH]cc1)CN(Cc1ccc(OC23CN(CC2)CCC3)cc1)C
• Canonical SMILES: CN(Cc1[nH]ccn1)Cc1ccc(cc1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C19H26N4O/c1-22(14-18-20-9-10-21-18)13-16-3-5-17(6-4-16)24-19-7-2-11-23(15-19)12-8-19/h3-6,9-10H,2,7-8,11-15H2,1H3,(H,20,21)
• InChIKey: GDGGOABSVGQWGR-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](1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: [(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl](1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-[4-(1-azabicyclo[3.2.1]oct-5-yloxy)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.619055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8375554
• LogD (pH = 7.4): -0.674911
• Log P: 1.7325535
• 摩尔折射率: 95.9746 cm^3
• 极化性: 37.425182 Å^3
• 极化表面积: 44.39 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: 1.96
• LOG S: -2.25
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6