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

• ChemBase编号: 762053
• 分子式: C21H30FN3O4
• 平均质量: 407.4790032
• 单一同位素质量: 407.22203468
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N(CC1CCOCC1)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)N(CC1CCOCC1)C
• InChI: InChI=1S/C21H30FN3O4/c1-24(13-15-5-9-29-10-6-15)20(26)12-19-21(27)23-7-8-25(19)14-16-3-4-17(28-2)11-18(16)22/h3-4,11,15,19H,5-10,12-14H2,1-2H3,(H,23,27)
• InChIKey: KQIZNGDXYZSMFE-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-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(oxan-4-ylmethyl)acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.368282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35608885
• LogD (pH = 7.4): 0.6076415
• Log P: 0.61201376
• 摩尔折射率: 107.5532 cm^3
• 极化性: 41.523132 Å^3
• 极化表面积: 71.11 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: 1.74
• LOG S: -0.11
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6