N3,N3-diethyl-N1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1,3-dicarboxamide

• ChemBase编号: 776847
• 分子式: C14H23N5O2S
• 平均质量: 325.42972
• 单一同位素质量: 325.157246
• SMILES: n1c(NC(=O)N2CC(C(=O)N(CC)CC)CCC2)snc1C
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)Nc1snc(n1)C)CC
• InChI: InChI=1S/C14H23N5O2S/c1-4-18(5-2)12(20)11-7-6-8-19(9-11)14(21)16-13-15-10(3)17-22-13/h11H,4-9H2,1-3H3,(H,15,16,17,21)
• InChIKey: UZPGINUOFSWCTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3,N3-diethyl-N1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1,3-dicarboxamide
• IUPAC传统名: N3,N3-diethyl-N1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1,3-dicarboxamide
• 别名: N~3~,N~3~-diethyl-N~1~-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 10.234112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4938756
• LogD (pH = 7.4): 1.4932758
• Log P: 1.4938896
• 摩尔折射率: 87.8512 cm^3
• 极化性: 32.18775 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.76
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4