N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-(1-methyl-3-oxopiperazin-2-yl)acetamide

• ChemBase编号: 548765
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)CC1C(=O)NCCN1C
• Canonical SMILES: O=C(CC1N(C)CCNC1=O)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C18H24N4O2/c1-13-11-14-5-3-4-6-15(14)22(13)10-8-19-17(23)12-16-18(24)20-7-9-21(16)2/h3-6,11,16H,7-10,12H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: HUPFIJXMCYSJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• IUPAC传统名: 2-(1-methyl-3-oxopiperazin-2-yl)-N-[2-(2-methylindol-1-yl)ethyl]acetamide
• 别名: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-(1-methyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -1.87
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.50896513
• LogD (pH = 7.4): 0.5228263
• Log P: 0.58076733
• 摩尔折射率: 93.2927 cm^3
• 极化性: 37.08086 Å^3
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.160851
• 质子受体: 3