1-cyclopropyl-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one

• ChemBase编号: 443040
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: n1c(noc1C1CN(C(=O)CC1)C1CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CCC(CN1C1CC1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C17H19N3O2/c1-11-4-2-3-5-14(11)16-18-17(22-19-16)12-6-9-15(21)20(10-12)13-7-8-13/h2-5,12-13H,6-10H2,1H3
• InChIKey: LEPNKMYYHAAPRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
• IUPAC传统名: 1-cyclopropyl-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
• 别名: 1-cyclopropyl-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9817486
• LogD (pH = 7.4): 2.9817488
• Log P: 2.9817488
• 摩尔折射率: 93.9761 cm^3
• 极化性: 31.962769 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.69
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3