1-(5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperazine

• ChemBase编号: 316509
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(N2CCNCC2)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N1CCNCC1
• InChI: InChI=1S/C19H21N5O2/c1-25-16-5-2-14(3-6-16)12-17-22-19(26-23-17)15-4-7-18(21-13-15)24-10-8-20-9-11-24/h2-7,13,20H,8-12H2,1H3
• InChIKey: GRZUPGBRKFSIMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperazine
• IUPAC传统名: 1-(5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperazine
• 别名: 1-{5-[3-(4-methoxybenzyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.02554074
• LogD (pH = 7.4): 1.6152992
• Log P: 2.9814107
• 摩尔折射率: 110.9258 cm^3
• 极化性: 37.991257 Å^3
• 极化表面积: 76.31 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: 1
• Log P: 2.35
• LOG S: -2.76
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 5