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

• ChemBase编号: 718950
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1c(NC(=O)N2CCC(C(Cc3ccccc3)O)CC2)snc1C
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Nc1snc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C17H22N4O2S/c1-12-18-16(24-20-12)19-17(23)21-9-7-14(8-10-21)15(22)11-13-5-3-2-4-6-13/h2-6,14-15,22H,7-11H2,1H3,(H,18,19,20,23)
• InChIKey: QSSVVUKPUGEVJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.235413
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.741592
• LogD (pH = 7.4): 2.7409937
• Log P: 2.7416058
• 摩尔折射率: 96.0906 cm^3
• 极化性: 35.528687 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: 1.49
• LOG S: -3.0
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4