5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyridine

• ChemBase编号: 505134
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(N2CC3N(CC2)CCC3)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C22H25N5O2/c1-28-19-7-4-16(5-8-19)13-20-24-22(29-25-20)17-6-9-21(23-14-17)27-12-11-26-10-2-3-18(26)15-27/h4-9,14,18H,2-3,10-13,15H2,1H3
• InChIKey: NHZCMOHZQGVLSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyridine
• IUPAC传统名: 2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridine
• 别名: 2-{5-[3-(4-methoxybenzyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5975325
• LogD (pH = 7.4): 2.2845833
• Log P: 3.8251503
• 摩尔折射率: 123.4317 cm^3
• 极化性: 42.786564 Å^3
• 极化表面积: 67.52 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: 3.39
• LOG S: -3.9
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 4