[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl][(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 673794
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1c(n[nH]c1C)CNCc1ccc(OC23CN(CC2)CCC3)cc1
• Canonical SMILES: Cc1[nH]nc(n1)CNCc1ccc(cc1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C18H25N5O/c1-14-20-17(22-21-14)12-19-11-15-3-5-16(6-4-15)24-18-7-2-9-23(13-18)10-8-18/h3-6,19H,2,7-13H2,1H3,(H,20,21,22)
• InChIKey: VWSQPCHIBGQFDF-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][(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: [(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl][(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amine
• 别名: 1-[4-(1-azabicyclo[3.2.1]oct-5-yloxy)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -1.77

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.969762
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.181553
• LogD (pH = 7.4): -0.8750836
• Log P: 0.4419536
• 摩尔折射率: 95.211 cm^3
• 极化性: 36.450134 Å^3
• 极化表面积: 66.07 Å^2