4-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase编号: 603204
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12c(CN3CCN(c4cc(nc(c4)C)C)CC3)cccc1non2
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C18H21N5O/c1-13-10-16(11-14(2)19-13)23-8-6-22(7-9-23)12-15-4-3-5-17-18(15)21-24-20-17/h3-5,10-11H,6-9,12H2,1-2H3
• InChIKey: CAIJWZIJEMGQAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC传统名: 4-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-2,1,3-benzoxadiazole
• 别名: 4-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]methyl}-2,1,3-benzoxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.007306
• LogD (pH = 7.4): -0.014703182
• Log P: 2.047973
• 摩尔折射率: 94.2522 cm^3
• 极化性: 36.337654 Å^3
• 极化表面积: 58.29 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: 2.71
• LOG S: -2.87
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3