methyl 2-{1-[(2-hydroxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetate

• ChemBase编号: 321340
• 分子式: C15H20N2O5
• 平均质量: 308.3297
• 单一同位素质量: 308.13722175
• SMILES: N1(C(C(=O)NCC1)CC(=O)OC)Cc1c(c(OC)ccc1)O
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1cccc(c1O)OC
• InChI: InChI=1S/C15H20N2O5/c1-21-12-5-3-4-10(14(12)19)9-17-7-6-16-15(20)11(17)8-13(18)22-2/h3-5,11,19H,6-9H2,1-2H3,(H,16,20)
• InChIKey: NHDVGYUIKZBOOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[(2-hydroxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetate
• IUPAC传统名: methyl 2-{1-[(2-hydroxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetate
• 别名: methyl [1-(2-hydroxy-3-methoxybenzyl)-3-oxopiperazin-2-yl]acetate

理论计算性质

JChem

• Acid pKa: 9.192503
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.54630923
• LogD (pH = 7.4): 0.21414866
• Log P: 0.2494442
• 摩尔折射率: 79.1777 cm^3
• 极化性: 31.014154 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6