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

• ChemBase编号: 441066
• 分子式: C27H28N4O2
• 平均质量: 440.53682
• 单一同位素质量: 440.22122616
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c[nH]c2c1cccc2)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H28N4O2/c32-26(28-12-11-22-17-30-24-8-4-3-7-23(22)24)16-25-27(33)29-13-14-31(25)18-19-9-10-20-5-1-2-6-21(20)15-19/h1-10,15,17,25,30H,11-14,16,18H2,(H,28,32)(H,29,33)
• InChIKey: NVTUWJDMXSRCMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.320493
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8421426
• LogD (pH = 7.4): 3.000953
• Log P: 3.0828934
• 摩尔折射率: 129.5877 cm^3
• 极化性: 52.489975 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: 4.16
• LOG S: -3.84
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 7