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

• ChemBase编号: 670348
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(C1C(=O)NCCN1CCCc1ccccc1)C(=O)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)CC1N(CCCc2ccccc2)CCNC1=O)C
• InChI: InChI=1S/C19H27N3O4/c1-21(14-18(24)26-2)17(23)13-16-19(25)20-10-12-22(16)11-6-9-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-14H2,1-2H3,(H,20,25)
• InChIKey: APUGCVUHHHIACZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.204873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0940044
• LogD (pH = 7.4): 0.36754945
• Log P: 0.5623035
• 摩尔折射率: 97.7898 cm^3
• 极化性: 38.194347 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -1.53
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8