2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methoxyethyl)-N-(propan-2-yl)acetamide

• ChemBase编号: 330922
• 分子式: C20H30FN3O4
• 平均质量: 395.4683032
• 单一同位素质量: 395.22203468
• SMILES: C(C(=O)N(C(C)C)CCOC)C1N(Cc2c(cc(cc2)OC)F)CCNC1=O
• Canonical SMILES: COCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC)C(C)C
• InChI: InChI=1S/C20H30FN3O4/c1-14(2)24(9-10-27-3)19(25)12-18-20(26)22-7-8-23(18)13-15-5-6-16(28-4)11-17(15)21/h5-6,11,14,18H,7-10,12-13H2,1-4H3,(H,22,26)
• InChIKey: QLTGXONKEQRVTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methoxyethyl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-isopropyl-N-(2-methoxyethyl)acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-isopropyl-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.390582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69443065
• LogD (pH = 7.4): 0.91299284
• Log P: 0.9166344
• 摩尔折射率: 104.4706 cm^3
• 极化性: 40.407005 Å^3
• 极化表面积: 71.11 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: 2.75
• LOG S: -1.26
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6