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

• ChemBase编号: 831102
• 分子式: C19H23ClFN5O2
• 平均质量: 407.8696232
• 单一同位素质量: 407.1524309
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCn1c(ncc1)C)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCCn1ccnc1C
• InChI: InChI=1S/C19H23ClFN5O2/c1-13-22-5-8-25(13)9-6-23-18(27)11-17-19(28)24-7-10-26(17)12-14-15(20)3-2-4-16(14)21/h2-5,8,17H,6-7,9-12H2,1H3,(H,23,27)(H,24,28)
• InChIKey: LPXHVIRCPLMBSN-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-(2-methyl-1H-imidazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-methylimidazol-1-yl)ethyl]acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.636624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34149522
• LogD (pH = 7.4): 0.51564693
• Log P: 0.75825846
• 摩尔折射率: 104.0858 cm^3
• 极化性: 39.91584 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 2.19
• LOG S: -2.43
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7