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

• ChemBase编号: 645803
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: n1c(C2CN(C(=O)CC2)CCOC)onc1CN1CCN(CC1)C
• Canonical SMILES: COCCN1CC(CCC1=O)c1onc(n1)CN1CCN(CC1)C
• InChI: InChI=1S/C16H27N5O3/c1-19-5-7-20(8-6-19)12-14-17-16(24-18-14)13-3-4-15(22)21(11-13)9-10-23-2/h13H,3-12H2,1-2H3
• InChIKey: CRRKFPVXERUDOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-5-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-5-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one
• 别名: 1-(2-methoxyethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3313825
• LogD (pH = 7.4): -0.63787085
• Log P: -0.19854216
• 摩尔折射率: 91.4596 cm^3
• 极化性: 34.766277 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.95
• LOG S: -2.16
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6