2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(4-hydroxyphenyl)ethyl]acetamide

• ChemBase编号: 668612
• 分子式: C21H23ClFN3O3
• 平均质量: 419.8770232
• 单一同位素质量: 419.14119751
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccc(cc1)O)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCCc1ccc(cc1)O
• InChI: InChI=1S/C21H23ClFN3O3/c22-17-2-1-3-18(23)16(17)13-26-11-10-25-21(29)19(26)12-20(28)24-9-8-14-4-6-15(27)7-5-14/h1-7,19,27H,8-13H2,(H,24,28)(H,25,29)
• InChIKey: JPOGOVJFGPQCKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(4-hydroxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(4-hydroxyphenyl)ethyl]acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.504359
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3497431
• LogD (pH = 7.4): 2.4332225
• Log P: 2.4378357
• 摩尔折射率: 109.0531 cm^3
• 极化性: 41.90301 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.18
• LOG S: -2.23
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7