2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)quinoline

• ChemBase编号: 539488
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(noc1C)CN1CCN(Cc2nc3c(cc2)cccc3)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C18H21N5O/c1-14-19-18(21-24-14)13-23-10-8-22(9-11-23)12-16-7-6-15-4-2-3-5-17(15)20-16/h2-7H,8-13H2,1H3
• InChIKey: NITMSRFXEDXAPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)quinoline
• IUPAC传统名: 2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)quinoline
• 别名: 2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0956044
• LogD (pH = 7.4): 2.200008
• Log P: 2.2705123
• 摩尔折射率: 93.23 cm^3
• 极化性: 36.783787 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.82
• LOG S: -1.25
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4