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

• ChemBase编号: 605443
• 分子式: C20H21F2N3O3
• 平均质量: 389.3958464
• 单一同位素质量: 389.15509799
• SMILES: N1(C(C(=O)NCC1)CCO)Cc1cc(C(=O)Nc2c(cc(cc2)F)F)ccc1
• Canonical SMILES: OCCC1C(=O)NCCN1Cc1cccc(c1)C(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C20H21F2N3O3/c21-15-4-5-17(16(22)11-15)24-19(27)14-3-1-2-13(10-14)12-25-8-7-23-20(28)18(25)6-9-26/h1-5,10-11,18,26H,6-9,12H2,(H,23,28)(H,24,27)
• InChIKey: PMBIBDJTAPZXST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-difluorophenyl)-3-{[2-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl}benzamide
• IUPAC传统名: N-(2,4-difluorophenyl)-3-{[2-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl}benzamide
• 别名: N-(2,4-difluorophenyl)-3-{[2-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.134622
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2716658
• LogD (pH = 7.4): 1.5908717
• Log P: 1.5969371
• 摩尔折射率: 102.3045 cm^3
• 极化性: 37.86158 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.25
• LOG S: -3.56
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6