1-cycloheptyl-5-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one

• ChemBase编号: 496639
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1c(C2CN(C(=O)CC2)C2CCCCCC2)onc1CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)C1CCC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C20H33N5O2/c1-23-10-12-24(13-11-23)15-18-21-20(27-22-18)16-8-9-19(26)25(14-16)17-6-4-2-3-5-7-17/h16-17H,2-15H2,1H3
• InChIKey: NOZSLODYTHBJCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-5-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one
• IUPAC传统名: 1-cycloheptyl-5-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one
• 别名: 1-cycloheptyl-5-{3-[(4-methyl-1-piperazinyl)methyl]-1,2,4-oxadiazol-5-yl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.09557626
• LogD (pH = 7.4): 1.5979357
• Log P: 2.0372643
• 摩尔折射率: 106.0313 cm^3
• 极化性: 40.66932 Å^3
• 极化表面积: 65.71 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: 1.66
• LOG S: -3.35
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4