N-[(3-methoxyphenyl)methyl]-N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase编号: 824667
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C(C1C(=O)NCCN1CCCc1ccccc1)C(=O)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)CC1N(CCCc2ccccc2)CCNC1=O)C
• InChI: InChI=1S/C24H31N3O3/c1-26(18-20-10-6-12-21(16-20)30-2)23(28)17-22-24(29)25-13-15-27(22)14-7-11-19-8-4-3-5-9-19/h3-6,8-10,12,16,22H,7,11,13-15,17-18H2,1-2H3,(H,25,29)
• InChIKey: ZYRMANWEGFFWII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• 别名: N-(3-methoxybenzyl)-N-methyl-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.125848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87015396
• LogD (pH = 7.4): 2.318301
• Log P: 2.505228
• 摩尔折射率: 118.0119 cm^3
• 极化性: 45.833 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -2.6
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8