methyl 2-(2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamido)acetate

• ChemBase编号: 411528
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC)C
• InChI: InChI=1S/C19H27N3O5/c1-13-9-14(5-6-16(13)26-3)11-22-8-7-20-19(25)15(22)10-17(23)21(2)12-18(24)27-4/h5-6,9,15H,7-8,10-12H2,1-4H3,(H,20,25)
• InChIKey: QLGNBXCBHXTDHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamido)acetate
• IUPAC传统名: methyl 2-(2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamido)acetate
• 别名: methyl N-{[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetyl}-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 13.891414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.74928844
• LogD (pH = 7.4): 0.14507769
• Log P: 0.18482374
• 摩尔折射率: 99.9382 cm^3
• 极化性: 38.89444 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.15
• LOG S: -0.68
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6