2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 434882
• 分子式: C18H22FN5O2S2
• 平均质量: 423.5279832
• 单一同位素质量: 423.11989519
• SMILES: s1c(nnc1C)SCCNC(=O)CC1N(Cc2cc(F)ccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCCSc1nnc(s1)C
• InChI: InChI=1S/C18H22FN5O2S2/c1-12-22-23-18(28-12)27-8-6-20-16(25)10-15-17(26)21-5-7-24(15)11-13-3-2-4-14(19)9-13/h2-4,9,15H,5-8,10-11H2,1H3,(H,20,25)(H,21,26)
• InChIKey: DJIBVCAEVDWURX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}acetamide
• 别名: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.959142
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3653433
• LogD (pH = 7.4): 0.8646827
• Log P: 0.8768355
• 摩尔折射率: 109.1961 cm^3
• 极化性: 41.233078 Å^3
• 极化表面积: 87.22 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: 1.62
• LOG S: -2.98
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8