1-methyl-3-(piperazine-1-carbonyl)-1H-indole

• ChemBase编号: 124307
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N1CCNCC1
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)N1CCNCC1
• InChI: InChI=1S/C14H17N3O/c1-16-10-12(11-4-2-3-5-13(11)16)14(18)17-8-6-15-7-9-17/h2-5,10,15H,6-9H2,1H3
• InChIKey: XFVIMJKDYOLRBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(piperazine-1-carbonyl)-1H-indole
• IUPAC传统名: 1-methyl-3-(piperazine-1-carbonyl)indole
• 别名: (1-methyl-1H-indol-3-yl)(piperazin-1-yl)methanone

登记号

• PubChem SID: 162218660
• PubChem CID: 39732563

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2162627
• LogD (pH = 7.4): 0.49762735
• Log P: 1.057748
• 摩尔折射率: 71.6684 cm^3
• 极化性: 28.310482 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true