N-[2-(2-methyl-1-phenyl-1H-indol-3-yl)ethyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 679566
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: n1(c(c(c2c1cccc2)CCNC(=O)CC1N(C(C)C)CCNC1=O)C)c1ccccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCCc1c(C)n(c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C26H32N4O2/c1-18(2)29-16-15-28-26(32)24(29)17-25(31)27-14-13-21-19(3)30(20-9-5-4-6-10-20)23-12-8-7-11-22(21)23/h4-12,18,24H,13-17H2,1-3H3,(H,27,31)(H,28,32)
• InChIKey: DWZYVPDIELQUBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.226965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6192167
• LogD (pH = 7.4): 3.0475004
• Log P: 3.2235222
• 摩尔折射率: 137.8356 cm^3
• 极化性: 51.08288 Å^3
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.96
• LOG S: -4.14
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 6