({5-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 338083
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1(c(nnc1C1CCN(Cc2c3c(non3)ccc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1cccc2c1non2)C
• InChI: InChI=1S/C18H25N7O/c1-23(2)12-16-19-20-18(24(16)3)13-7-9-25(10-8-13)11-14-5-4-6-15-17(14)22-26-21-15/h4-6,13H,7-12H2,1-3H3
• InChIKey: PGLZHSHLVCLEJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.1756475
• LogD (pH = 7.4): -0.40939924
• Log P: 0.81674975
• 摩尔折射率: 102.8518 cm^3
• 极化性: 39.075573 Å^3
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.75
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 5