3-(3-chlorophenyl)-5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1,2,4-oxadiazole

• ChemBase编号: 342403
• 分子式: C16H19ClN4O
• 平均质量: 318.80126
• 单一同位素质量: 318.12473893
• SMILES: n1c(noc1CN1CC2N(CC1)CCC2)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C16H19ClN4O/c17-13-4-1-3-12(9-13)16-18-15(22-19-16)11-20-7-8-21-6-2-5-14(21)10-20/h1,3-4,9,14H,2,5-8,10-11H2
• InChIKey: HXYBJEHUIZLVGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22147575
• LogD (pH = 7.4): 1.4131181
• Log P: 3.0746565
• 摩尔折射率: 98.021 cm^3
• 极化性: 33.909107 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -1.27
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3