4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1-(2-phenylethyl)piperazin-2-one

• ChemBase编号: 865647
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c(onc1C)c1cnc(N2CC(=O)N(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C1CN(CCN1CCc1ccccc1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C20H21N5O2/c1-15-22-20(27-23-15)17-7-8-18(21-13-17)25-12-11-24(19(26)14-25)10-9-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
• InChIKey: AHEOWFLHCWDHEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1-(2-phenylethyl)piperazin-2-one
• IUPAC传统名: 4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1-(2-phenylethyl)piperazin-2-one
• 别名: 4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1-(2-phenylethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.508543
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.914234
• LogD (pH = 7.4): 2.9811203
• Log P: 2.9820466
• 摩尔折射率: 114.0841 cm^3
• 极化性: 38.845425 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.76
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5