N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 611646
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CC1N(C(C)C)CCNC1=O)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CC1C(=O)NCCN1C(C)C)C
• InChI: InChI=1S/C22H32N4O2/c1-6-18-15(5)17-10-14(4)9-16(21(17)25-18)12-24-20(27)11-19-22(28)23-7-8-26(19)13(2)3/h9-10,13,19,25H,6-8,11-12H2,1-5H3,(H,23,28)(H,24,27)
• InChIKey: QRWRPGCRQOCGCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.211708
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.99491173
• LogD (pH = 7.4): 2.4253998
• Log P: 2.6025918
• 摩尔折射率: 112.6934 cm^3
• 极化性: 44.29463 Å^3
• 极化表面积: 77.23 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: 3
• Log P: 2.19
• LOG S: -3.87
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6