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

• ChemBase编号: 365171
• 分子式: C23H28FN3O5
• 平均质量: 445.4839232
• 单一同位素质量: 445.20129923
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(c(OC)ccc1)OC)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C23H28FN3O5/c1-30-17-8-7-16(18(24)11-17)14-27-10-9-25-23(29)19(27)12-21(28)26-13-15-5-4-6-20(31-2)22(15)32-3/h4-8,11,19H,9-10,12-14H2,1-3H3,(H,25,29)(H,26,28)
• InChIKey: CMRYJEYHVZYFCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.893422
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1550169
• LogD (pH = 7.4): 1.3720652
• Log P: 1.3756814
• 摩尔折射率: 116.902 cm^3
• 极化性: 45.136642 Å^3

Provided by Chembridge

• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 2.68
• LOG S: -1.69