1-[(4-methoxyphenyl)methyl]-4-[2-(oxolan-2-ylmethoxy)acetyl]piperazin-2-one

• ChemBase编号: 551910
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: N1(C(=O)CN(C(=O)COCC2OCCC2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)COCC1CCCO1
• InChI: InChI=1S/C19H26N2O5/c1-24-16-6-4-15(5-7-16)11-20-8-9-21(12-18(20)22)19(23)14-25-13-17-3-2-10-26-17/h4-7,17H,2-3,8-14H2,1H3
• InChIKey: ZKGWBZOPEPNCLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-4-[2-(oxolan-2-ylmethoxy)acetyl]piperazin-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-4-[2-(oxolan-2-ylmethoxy)acetyl]piperazin-2-one
• 别名: 1-(4-methoxybenzyl)-4-[(tetrahydro-2-furanylmethoxy)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.239998
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.17520103
• LogD (pH = 7.4): 0.17520103
• Log P: 0.17520103
• 摩尔折射率: 95.7744 cm^3
• 极化性: 37.333252 Å^3
• 极化表面积: 68.31 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: 0
• Log P: 0.52
• LOG S: -2.29
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7