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

• ChemBase编号: 615644
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1c(NC(=O)N2CCC(CC2)C(CCc2ccccc2)O)snc1C
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Nc1snc(n1)C)CCc1ccccc1
• InChI: InChI=1S/C18H24N4O2S/c1-13-19-17(25-21-13)20-18(24)22-11-9-15(10-12-22)16(23)8-7-14-5-3-2-4-6-14/h2-6,15-16,23H,7-12H2,1H3,(H,19,20,21,24)
• InChIKey: BSNNXLMQDNMYAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.2354145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1618311
• LogD (pH = 7.4): 3.161233
• Log P: 3.1618447
• 摩尔折射率: 100.6916 cm^3
• 极化性: 37.364323 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 1.87
• LOG S: -3.42
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5