N-ethyl-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 584082
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C(C1N(Cc2cc(OC)ccc2)CCNC1=O)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)OC)Cc1ccncc1
• InChI: InChI=1S/C22H28N4O3/c1-3-25(15-17-7-9-23-10-8-17)21(27)14-20-22(28)24-11-12-26(20)16-18-5-4-6-19(13-18)29-2/h4-10,13,20H,3,11-12,14-16H2,1-2H3,(H,24,28)
• InChIKey: JXJJASOXDZBJTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-ethyl-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-ethyl-2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.936099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.05540228
• LogD (pH = 7.4): 0.88484335
• Log P: 0.91113365
• 摩尔折射率: 111.2476 cm^3
• 极化性: 43.166843 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 1.96
• LOG S: -0.91
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6