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

• ChemBase编号: 639040
• 分子式: C23H27F2N3O4
• 平均质量: 447.4749864
• 单一同位素质量: 447.1969628
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cc(c(cc1)OC)OC)Cc1c(c(F)ccc1)F
• Canonical SMILES: COc1cc(CCNC(=O)CC2C(=O)NCCN2Cc2cccc(c2F)F)ccc1OC
• InChI: InChI=1S/C23H27F2N3O4/c1-31-19-7-6-15(12-20(19)32-2)8-9-26-21(29)13-18-23(30)27-10-11-28(18)14-16-4-3-5-17(24)22(16)25/h3-7,12,18H,8-11,13-14H2,1-2H3,(H,26,29)(H,27,30)
• InChIKey: MNGUFHSZDZIHQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.689884
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8413113
• LogD (pH = 7.4): 1.9629128
• Log P: 1.9647158
• 摩尔折射率: 115.4102 cm^3
• 极化性: 44.153793 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 2.87
• LOG S: -2.57
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7