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

• ChemBase编号: 417563
• 分子式: C19H23ClFN5O2S
• 平均质量: 439.9346232
• 单一同位素质量: 439.1245019
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSc1n(ccn1)C)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)NCCSc1nccn1C
• InChI: InChI=1S/C19H23ClFN5O2S/c1-25-7-4-24-19(25)29-9-6-22-17(27)11-16-18(28)23-5-8-26(16)12-13-2-3-14(21)10-15(13)20/h2-4,7,10,16H,5-6,8-9,11-12H2,1H3,(H,22,27)(H,23,28)
• InChIKey: VGMUTUWJCHZAMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.55056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3842062
• LogD (pH = 7.4): 1.6832365
• Log P: 1.6879754
• 摩尔折射率: 112.0805 cm^3
• 极化性: 42.9838 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 2.89
• LOG S: -2.91
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8