methyl 2-{[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carbonyl]amino}acetate

• ChemBase编号: 618641
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: C1(=O)N(CCN(C1C)C(=O)NCC(=O)OC)c1ccc(cc1)OC
• Canonical SMILES: COC(=O)CNC(=O)N1CCN(C(=O)C1C)c1ccc(cc1)OC
• InChI: InChI=1S/C16H21N3O5/c1-11-15(21)19(12-4-6-13(23-2)7-5-12)9-8-18(11)16(22)17-10-14(20)24-3/h4-7,11H,8-10H2,1-3H3,(H,17,22)
• InChIKey: CUDBWGWQDYCMRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carbonyl]amino}acetate
• IUPAC传统名: methyl 2-[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carbonylamino]acetate
• 别名: methyl N-{[4-(4-methoxyphenyl)-2-methyl-3-oxo-1-piperazinyl]carbonyl}glycinate

理论计算性质

JChem

• Acid pKa: 14.279616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.053008996
• LogD (pH = 7.4): -0.053009044
• Log P: -0.053008992
• 摩尔折射率: 85.1523 cm^3
• 极化性: 33.091698 Å^3
• 极化表面积: 88.18 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: 0.93
• LOG S: -2.44
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5