1-[(4-methoxyphenyl)methyl]-4-[2-(1-methyl-3-oxopiperazin-2-yl)acetyl]piperazin-2-one

• ChemBase编号: 582642
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C(C(=O)N1CC(=O)N(Cc2ccc(cc2)OC)CC1)C1C(=O)NCCN1C
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)CC1N(C)CCNC1=O
• InChI: InChI=1S/C19H26N4O4/c1-21-8-7-20-19(26)16(21)11-17(24)23-10-9-22(18(25)13-23)12-14-3-5-15(27-2)6-4-14/h3-6,16H,7-13H2,1-2H3,(H,20,26)
• InChIKey: STWRMICBRMIGHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-4-[2-(1-methyl-3-oxopiperazin-2-yl)acetyl]piperazin-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-4-[2-(1-methyl-3-oxopiperazin-2-yl)acetyl]piperazin-2-one
• 别名: 1-(4-methoxybenzyl)-4-[(1-methyl-3-oxo-2-piperazinyl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.038008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0308118
• LogD (pH = 7.4): -1.0552964
• Log P: -1.0056071
• 摩尔折射率: 99.7745 cm^3
• 极化性: 38.679325 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: 0.63
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4