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

• ChemBase编号: 403401
• 分子式: C22H25F2N3O4
• 平均质量: 433.4484064
• 单一同位素质量: 433.18131274
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(c(cc1)OC)OC)Cc1c(c(F)ccc1)F
• Canonical SMILES: COc1cc(CNC(=O)CC2C(=O)NCCN2Cc2cccc(c2F)F)ccc1OC
• InChI: InChI=1S/C22H25F2N3O4/c1-30-18-7-6-14(10-19(18)31-2)12-26-20(28)11-17-22(29)25-8-9-27(17)13-15-4-3-5-16(23)21(15)24/h3-7,10,17H,8-9,11-13H2,1-2H3,(H,25,29)(H,26,28)
• InChIKey: ZCXJOXQGUATTLV-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-[(3,4-dimethoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3,4-dimethoxyphenyl)methyl]acetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-(3,4-dimethoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.548993
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5481914
• LogD (pH = 7.4): 1.6741731
• Log P: 1.6760546
• 摩尔折射率: 110.6552 cm^3
• 极化性: 42.323887 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.69
• LOG S: -2.14
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6