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

• ChemBase编号: 491384
• 分子式: C20H27N5O2S2
• 平均质量: 433.59068
• 单一同位素质量: 433.16061713
• SMILES: s1c(nnc1C)SCCNC(=O)CC1C(=O)NCCN1CCCc1ccccc1
• Canonical SMILES: O=C(CC1N(CCCc2ccccc2)CCNC1=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C20H27N5O2S2/c1-15-23-24-20(29-15)28-13-10-21-18(26)14-17-19(27)22-9-12-25(17)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3,(H,21,26)(H,22,27)
• InChIKey: POSXEASXOJAEBG-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-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• 别名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.749139
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.120372556
• LogD (pH = 7.4): 1.2969702
• Log P: 1.4673635
• 摩尔折射率: 118.3357 cm^3
• 极化性: 45.101757 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.64
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 10