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

• ChemBase编号: 619387
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)CC1C(=O)NCCN1CC=C(C)C)C
• Canonical SMILES: CC(=CCN1CCNC(=O)C1CC(=O)N(Cc1[nH]c2c(c1C)cccc2)C)C
• InChI: InChI=1S/C22H30N4O2/c1-15(2)9-11-26-12-10-23-22(28)20(26)13-21(27)25(4)14-19-16(3)17-7-5-6-8-18(17)24-19/h5-9,20,24H,10-14H2,1-4H3,(H,23,28)
• InChIKey: VUCKNPPPRPTXDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.450117
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9271988
• LogD (pH = 7.4): 2.0285888
• Log P: 2.0986269
• 摩尔折射率: 112.7035 cm^3
• 极化性: 44.218163 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.42
• LOG S: -2.51
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 6