2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(2-phenylethyl)acetamide

• ChemBase编号: 560802
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: C(C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)N(CCc2ccccc2)C)cc(c1)OC
• InChI: InChI=1S/C24H31N3O4/c1-26(11-9-18-7-5-4-6-8-18)23(28)16-22-24(29)25-10-12-27(22)17-19-13-20(30-2)15-21(14-19)31-3/h4-8,13-15,22H,9-12,16-17H2,1-3H3,(H,25,29)
• InChIKey: JYFYFTZZCUOEFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(2-phenylethyl)acetamide
• 别名: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.96554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3682301
• LogD (pH = 7.4): 1.8899109
• Log P: 1.9029881
• 摩尔折射率: 119.8741 cm^3
• 极化性: 46.5853 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -1.83
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7