N-methyl-2-[1-(1-methyl-1H-indole-2-carbonyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 863468
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)N2C(C(=O)NCC2)CC(=O)NC)n(c2c(c1)cccc2)C
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C17H20N4O3/c1-18-15(22)10-13-16(23)19-7-8-21(13)17(24)14-9-11-5-3-4-6-12(11)20(14)2/h3-6,9,13H,7-8,10H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: OWDNGQCGRPRKLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(1-methyl-1H-indole-2-carbonyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-methyl-2-[1-(1-methylindole-2-carbonyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-methyl-2-{1-[(1-methyl-1H-indol-2-yl)carbonyl]-3-oxopiperazin-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.093808
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.419445
• LogD (pH = 7.4): -0.41944507
• Log P: -0.41944498
• 摩尔折射率: 88.8732 cm^3
• 极化性: 34.718494 Å^3
• 极化表面积: 83.44 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: 3
• 质子供体: 2
• Log P: -2.25
• LOG S: -0.98
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 3