methyl 4-[(2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)methyl]benzoate

• ChemBase编号: 523807
• 分子式: C22H23F2N3O4
• 平均质量: 431.4325264
• 单一同位素质量: 431.16566267
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(C(=O)OC)cc1)Cc1c(c(F)ccc1)F
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1F)F
• InChI: InChI=1S/C22H23F2N3O4/c1-31-22(30)15-7-5-14(6-8-15)12-26-19(28)11-18-21(29)25-9-10-27(18)13-16-3-2-4-17(23)20(16)24/h2-8,18H,9-13H2,1H3,(H,25,29)(H,26,28)
• InChIKey: FDGPEYAKVVBUDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)methyl]benzoate
• IUPAC传统名: methyl 4-[(2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)methyl]benzoate
• 别名: methyl 4-[({[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]acetyl}amino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 12.633749
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8732573
• LogD (pH = 7.4): 1.9930998
• Log P: 1.9948741
• 摩尔折射率: 109.7541 cm^3
• 极化性: 41.717945 Å^3
• 极化表面积: 87.74 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: 3.0
• LOG S: -2.92
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7