1-methyl-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]piperazine

• ChemBase编号: 521682
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H23N5O2/c1-21-10-12-22(13-11-21)18(24)23-9-5-8-15(23)17-19-16(20-25-17)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3
• InChIKey: BQGDDETYNGIJAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]piperazine
• IUPAC传统名: 1-methyl-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]piperazine
• 别名: 1-methyl-4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}piperazine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.7257853
• LogD (pH = 7.4): 2.0194373
• Log P: 2.1382287
• 摩尔折射率: 106.0326 cm^3
• 极化性: 36.548332 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 2.15
• LOG S: -3.53
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5