3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[2-(2-oxopiperidin-1-yl)ethyl]urea

• ChemBase编号: 636385
• 分子式: C14H23N5O2S
• 平均质量: 325.42972
• 单一同位素质量: 325.157246
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NCCN1C(=O)CCCC1
• Canonical SMILES: O=C(Nc1nnc(s1)C(C)(C)C)NCCN1CCCCC1=O
• InChI: InChI=1S/C14H23N5O2S/c1-14(2,3)11-17-18-13(22-11)16-12(21)15-7-9-19-8-5-4-6-10(19)20/h4-9H2,1-3H3,(H2,15,16,18,21)
• InChIKey: IYQVAHREAKLWHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[2-(2-oxopiperidin-1-yl)ethyl]urea
• IUPAC传统名: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[2-(2-oxopiperidin-1-yl)ethyl]urea
• 别名: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N'-[2-(2-oxopiperidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 10.335547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4000876
• LogD (pH = 7.4): 1.399616
• Log P: 1.4000945
• 摩尔折射率: 87.2286 cm^3
• 极化性: 32.18546 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.28
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5