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

• ChemBase编号: 484039
• 分子式: C22H25ClFN3O3
• 平均质量: 433.9036032
• 单一同位素质量: 433.15684758
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cc(OC)ccc1)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: COc1cccc(c1)CCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C22H25ClFN3O3/c1-30-17-4-2-3-15(11-17)7-8-25-21(28)13-20-22(29)26-9-10-27(20)14-16-5-6-18(23)19(24)12-16/h2-6,11-12,20H,7-10,13-14H2,1H3,(H,25,28)(H,26,29)
• InChIKey: IOKVINITCWWVEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.734124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4610116
• LogD (pH = 7.4): 2.5819392
• Log P: 2.5837297
• 摩尔折射率: 113.5354 cm^3
• 极化性: 43.822887 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: 3.77
• LOG S: -3.02
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7