4-(2-methoxyethyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 849980
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1c(NC(=O)N2CCC(CC2)CCOC)snc1c1ccccc1
• Canonical SMILES: COCCC1CCN(CC1)C(=O)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C17H22N4O2S/c1-23-12-9-13-7-10-21(11-8-13)17(22)19-16-18-15(20-24-16)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,18,19,20,22)
• InChIKey: ZUFQNCGEAIAHNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(2-methoxyethyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• 别名: 4-(2-methoxyethyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.22024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.444234
• LogD (pH = 7.4): 3.4436092
• Log P: 3.4442427
• 摩尔折射率: 107.2687 cm^3
• 极化性: 36.416367 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 2.32
• LOG S: -3.71
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5