N-[2-(2-methoxyphenyl)ethyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 382035
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)CC1C(=O)NCCN1Cc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c1-28-19-7-3-2-6-17(19)8-10-23-20(26)13-18-21(27)24-11-12-25(18)15-16-5-4-9-22-14-16/h2-7,9,14,18H,8,10-13,15H2,1H3,(H,23,26)(H,24,27)
• InChIKey: OMXNLTOWLDAWOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.686166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.030950494
• LogD (pH = 7.4): 0.60384715
• Log P: 0.6193108
• 摩尔折射率: 106.3573 cm^3
• 极化性: 41.329338 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -1.54
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7