2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2,5-dimethoxyphenyl)methyl]acetamide

• ChemBase编号: 387428
• 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)NCc1c(ccc(c1)OC)OC)Cc1cc(c(cc1)F)F
• Canonical SMILES: COc1ccc(c(c1)CNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)OC
• InChI: InChI=1S/C22H25F2N3O4/c1-30-16-4-6-20(31-2)15(10-16)12-26-21(28)11-19-22(29)25-7-8-27(19)13-14-3-5-17(23)18(24)9-14/h3-6,9-10,19H,7-8,11-13H2,1-2H3,(H,25,29)(H,26,28)
• InChIKey: PVWKNYOOJNKKME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2,5-dimethoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2,5-dimethoxyphenyl)methyl]acetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-(2,5-dimethoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.4644785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5073917
• LogD (pH = 7.4): 1.6734463
• Log P: 1.6760546
• 摩尔折射率: 110.6552 cm^3
• 极化性: 42.321926 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: 3.04
• LOG S: -2.26
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6