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

• ChemBase编号: 658513
• 分子式: C19H25N5O2S2
• 平均质量: 419.5641
• 单一同位素质量: 419.14496707
• SMILES: s1c(nnc1C)SCCNC(=O)CC1C(=O)NCCN1CCc1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCc1ccccc1)NCCSc1nnc(s1)C
• InChI: InChI=1S/C19H25N5O2S2/c1-14-22-23-19(28-14)27-12-9-20-17(25)13-16-18(26)21-8-11-24(16)10-7-15-5-3-2-4-6-15/h2-6,16H,7-13H2,1H3,(H,20,25)(H,21,26)
• InChIKey: BJLILUJUIOJFIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.73299
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36755502
• LogD (pH = 7.4): 0.9091866
• Log P: 1.0227948
• 摩尔折射率: 113.7347 cm^3
• 极化性: 43.265736 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.23
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 9