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

• ChemBase编号: 522317
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C23H30N4O3/c1-16-11-18(5-6-21(16)30-4)14-27-10-9-25-23(29)20(27)12-22(28)26(3)15-19-7-8-24-13-17(19)2/h5-8,11,13,20H,9-10,12,14-15H2,1-4H3,(H,25,29)
• InChIKey: LNRTZKDNMROXSR-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-[(3-methylpyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methylpyridin-4-yl)methyl]acetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.910171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3936045
• LogD (pH = 7.4): 1.538214
• Log P: 1.5811684
• 摩尔折射率: 116.5814 cm^3
• 极化性: 44.85529 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: 2.38
• LOG S: -1.0
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6