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

• ChemBase编号: 533561
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1c(C2CN(C(=O)CC2)Cc2cc(OC)ccc2)onc1CCOC
• Canonical SMILES: COCCc1noc(n1)C1CCC(=O)N(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H23N3O4/c1-23-9-8-16-19-18(25-20-16)14-6-7-17(22)21(12-14)11-13-4-3-5-15(10-13)24-2/h3-5,10,14H,6-9,11-12H2,1-2H3
• InChIKey: RUMRMBQNONQKIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• IUPAC传统名: 5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• 别名: 1-(3-methoxybenzyl)-5-[3-(2-methoxyethyl)-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): 1.6937857
• LogD (pH = 7.4): 1.6937858
• Log P: 1.6937858
• 摩尔折射率: 93.1656 cm^3
• 极化性: 35.260517 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.58
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7