3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 749901
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C(C1N(Cc2c(OC)cccc2)CCNC1=O)C(=O)N1CC=CC1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)N1CC=CC1
• InChI: InChI=1S/C18H23N3O3/c1-24-16-7-3-2-6-14(16)13-21-11-8-19-18(23)15(21)12-17(22)20-9-4-5-10-20/h2-7,15H,8-13H2,1H3,(H,19,23)
• InChIKey: NJNHHUNGMWBNAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-4-(2-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.085101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28590134
• LogD (pH = 7.4): 0.38243416
• Log P: 0.4032157
• 摩尔折射率: 92.3929 cm^3
• 极化性: 35.35088 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.82
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5