N-benzyl-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)acetamide

• ChemBase编号: 314780
• 分子式: C22H26FN3O3
• 平均质量: 399.4585432
• 单一同位素质量: 399.19581993
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)F)Cc1ccccc1
• InChI: InChI=1S/C22H26FN3O3/c23-19-8-4-7-18(13-19)16-25-10-9-24-22(29)20(25)14-21(28)26(11-12-27)15-17-5-2-1-3-6-17/h1-8,13,20,27H,9-12,14-16H2,(H,24,29)
• InChIKey: UTVUJWDBJMNMOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)acetamide
• IUPAC传统名: N-benzyl-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)acetamide
• 别名: N-benzyl-2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-hydroxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.549457
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8651131
• LogD (pH = 7.4): 1.3699111
• Log P: 1.3822693
• 摩尔折射率: 108.7014 cm^3
• 极化性: 41.838512 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -1.15
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8