4-(1-hydroxy-2-phenylethyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide

• ChemBase编号: 389494
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: C(=O)(Nc1scnn1)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Nc1nncs1)Cc1ccccc1
• InChI: InChI=1S/C16H20N4O2S/c21-14(10-12-4-2-1-3-5-12)13-6-8-20(9-7-13)16(22)18-15-19-17-11-23-15/h1-5,11,13-14,21H,6-10H2,(H,18,19,22)
• InChIKey: AIUJQPXWBRHCGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-hydroxy-2-phenylethyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(1-hydroxy-2-phenylethyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
• 别名: 4-(1-hydroxy-2-phenylethyl)-N-1,3,4-thiadiazol-2-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.2075205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6356122
• LogD (pH = 7.4): 1.6349783
• Log P: 1.6356206
• 摩尔折射率: 91.7757 cm^3
• 极化性: 33.77215 Å^3
• 极化表面积: 78.35 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: 0.85
• LOG S: -2.35
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4