methyl 2-{N-methyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamido}acetate

• ChemBase编号: 471337
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)CC1C(=O)NCCN1Cc1cccs1)C
• InChI: InChI=1S/C15H21N3O4S/c1-17(10-14(20)22-2)13(19)8-12-15(21)16-5-6-18(12)9-11-4-3-7-23-11/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,16,21)
• InChIKey: YNGOQUWHFXKWJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{N-methyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamido}acetate
• IUPAC传统名: methyl 2-{N-methyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamido}acetate
• 别名: methyl N-methyl-N-{[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetyl}glycinate

理论计算性质

JChem

• Acid pKa: 13.905981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3509854
• LogD (pH = 7.4): -0.31643423
• Log P: -0.25804502
• 摩尔折射率: 85.3237 cm^3
• 极化性: 33.3195 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.37
• LOG S: -0.08
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6