4-(2-acetamidoethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 355073
• 分子式: C13H21N5O2S
• 平均质量: 311.40314
• 单一同位素质量: 311.14159594
• SMILES: n1c(NC(=O)N2CCC(CC2)CCNC(=O)C)snc1C
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C13H21N5O2S/c1-9-15-12(21-17-9)16-13(20)18-7-4-11(5-8-18)3-6-14-10(2)19/h11H,3-8H2,1-2H3,(H,14,19)(H,15,16,17,20)
• InChIKey: MMOKZGWEXKZXAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-acetamidoethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(2-acetamidoethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• 别名: 4-[2-(acetylamino)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.235423
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.79831296
• LogD (pH = 7.4): 0.7977146
• Log P: 0.7983266
• 摩尔折射率: 82.8321 cm^3
• 极化性: 30.36201 Å^3
• 极化表面积: 87.22 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: 2
• Log P: -0.17
• LOG S: -2.63
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4