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

• ChemBase编号: 576459
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: n1c(noc1COC)CN1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: COCc1onc(n1)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C14H22N4O3/c1-20-10-13-15-12(16-21-13)9-17-7-4-11(5-8-17)18-6-2-3-14(18)19/h11H,2-10H2,1H3
• InChIKey: ZKWISXNVWCZPHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.68891674
• LogD (pH = 7.4): -0.30521032
• Log P: -0.2972763
• 摩尔折射率: 78.2392 cm^3
• 极化性: 29.574621 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.43
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5