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

• ChemBase编号: 610225
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(sc(nn1)C)NC(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Nc1nnc(s1)C)Cc1ccccc1
• InChI: InChI=1S/C17H22N4O2S/c1-12-19-20-16(24-12)18-17(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,18,20,23)
• InChIKey: PIUQBPCRXTVZJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.307148
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7586775
• LogD (pH = 7.4): 1.7581747
• Log P: 1.7586854
• 摩尔折射率: 96.2164 cm^3
• 极化性: 35.52584 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: 1.35
• LOG S: -2.88
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4