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

• ChemBase编号: 833924
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C22H28N4O3/c1-16-11-17(6-7-20(16)29-3)15-26-10-9-24-22(28)19(26)12-21(27)25(2)14-18-5-4-8-23-13-18/h4-8,11,13,19H,9-10,12,14-15H2,1-3H3,(H,24,28)
• InChIKey: ZFQWBKWRHVVBMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.804181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10778984
• LogD (pH = 7.4): 1.0307794
• Log P: 1.0677471
• 摩尔折射率: 111.5402 cm^3
• 极化性: 43.09135 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -0.99
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6