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

• ChemBase编号: 647009
• 分子式: C20H28FN3O4
• 平均质量: 393.4524232
• 单一同位素质量: 393.20638461
• SMILES: C(C(=O)N(C1CCOCC1)C)C1N(Cc2c(cc(cc2)OC)F)CCNC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C20H28FN3O4/c1-23(15-5-9-28-10-6-15)19(25)12-18-20(26)22-7-8-24(18)13-14-3-4-16(27-2)11-17(14)21/h3-4,11,15,18H,5-10,12-13H2,1-2H3,(H,22,26)
• InChIKey: CLFUTBSAWVRDAH-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-methyl-N-(oxan-4-yl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(oxan-4-yl)acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

Provided by Chembridge

• Log P: 1.12
• LOG S: -0.79
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 102.7352 cm^3
• 极化性: 39.69222 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.311096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08617061
• LogD (pH = 7.4): 0.14744438
• Log P: 0.15141302