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

• ChemBase编号: 336578
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c[nH]c2c1cccc2)Cc1ccccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H26N4O2/c28-22(24-11-10-18-15-26-20-9-5-4-8-19(18)20)14-21-23(29)25-12-13-27(21)16-17-6-2-1-3-7-17/h1-9,15,21,26H,10-14,16H2,(H,24,28)(H,25,29)
• InChIKey: RDHYTIQHCFSXHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.274288
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.9401068
• LogD (pH = 7.4): 2.0262303
• Log P: 2.0934165
• 摩尔折射率: 113.1375 cm^3
• 极化性: 44.9283 Å^3
• 极化表面积: 77.23 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: 3
• 质子供体: 3
• Log P: 2.98
• LOG S: -2.7
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 7