4-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-2,1,3-benzoxadiazole

• ChemBase编号: 472777
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c12c(CN3CC(N(CC3)C)c3ccccc3)cccc1non2
• Canonical SMILES: CN1CCN(CC1c1ccccc1)Cc1cccc2c1non2
• InChI: InChI=1S/C18H20N4O/c1-21-10-11-22(13-17(21)14-6-3-2-4-7-14)12-15-8-5-9-16-18(15)20-23-19-16/h2-9,17H,10-13H2,1H3
• InChIKey: BCGDDNSXEFCWTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-2,1,3-benzoxadiazole
• IUPAC传统名: 4-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-2,1,3-benzoxadiazole
• 别名: 4-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-2,1,3-benzoxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.074250765
• LogD (pH = 7.4): 1.6533934
• Log P: 2.896025
• 摩尔折射率: 91.0104 cm^3
• 极化性: 35.962017 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.14
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3