methyl 2-(4-{[(2-fluoro-5-methylphenyl)carbamoyl]methyl}-3-methyl-2-oxopiperazin-1-yl)acetate

• ChemBase编号: 824289
• 分子式: C17H22FN3O4
• 平均质量: 351.3726832
• 单一同位素质量: 351.15943442
• SMILES: C1(=O)N(CC(=O)OC)CCN(C1C)CC(=O)Nc1c(ccc(c1)C)F
• Canonical SMILES: COC(=O)CN1CCN(C(C1=O)C)CC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C17H22FN3O4/c1-11-4-5-13(18)14(8-11)19-15(22)9-20-6-7-21(10-16(23)25-3)17(24)12(20)2/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,19,22)
• InChIKey: RCEYVZVSCRJZRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-{[(2-fluoro-5-methylphenyl)carbamoyl]methyl}-3-methyl-2-oxopiperazin-1-yl)acetate
• IUPAC传统名: methyl 2-(4-{[(2-fluoro-5-methylphenyl)carbamoyl]methyl}-3-methyl-2-oxopiperazin-1-yl)acetate
• 别名: methyl (4-{2-[(2-fluoro-5-methylphenyl)amino]-2-oxoethyl}-3-methyl-2-oxopiperazin-1-yl)acetate

理论计算性质

JChem

• Acid pKa: 11.548845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88332564
• LogD (pH = 7.4): 0.89786905
• Log P: 0.8980875
• 摩尔折射率: 90.6864 cm^3
• 极化性: 34.24627 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.16
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6