N-[2-(4-fluorophenyl)ethyl]-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 498000
• 分子式: C22H26FN3O3
• 平均质量: 399.4585432
• 单一同位素质量: 399.19581993
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccc(F)cc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C22H26FN3O3/c1-29-20-5-3-2-4-17(20)15-26-13-12-25-22(28)19(26)14-21(27)24-11-10-16-6-8-18(23)9-7-16/h2-9,19H,10-15H2,1H3,(H,24,27)(H,25,28)
• InChIKey: RDVRBKKVADXBCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.910731
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3275281
• LogD (pH = 7.4): 1.9609911
• Log P: 1.9796852
• 摩尔折射率: 108.7306 cm^3
• 极化性: 41.895237 Å^3
• 极化表面积: 70.67 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: 3.06
• LOG S: -2.22
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7