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

• ChemBase编号: 795444
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1c(C2CN(C(=O)CC2)CCOC)onc1CC1CCN(CC1)C
• Canonical SMILES: COCCN1CC(CCC1=O)c1onc(n1)CC1CCN(CC1)C
• InChI: InChI=1S/C17H28N4O3/c1-20-7-5-13(6-8-20)11-15-18-17(24-19-15)14-3-4-16(22)21(12-14)9-10-23-2/h13-14H,3-12H2,1-2H3
• InChIKey: PDIISMIQCIEIEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one
• 别名: 1-(2-methoxyethyl)-5-{3-[(1-methyl-4-piperidinyl)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): -2.4693584
• LogD (pH = 7.4): -0.7598865
• Log P: 0.6994463
• 摩尔折射率: 92.2819 cm^3
• 极化性: 34.9947 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.19
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6