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

• ChemBase编号: 713578
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1c(NC(=O)N2CCC(C(CC(C)C)O)CC2)snc1c1ccccc1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Nc1snc(n1)c1ccccc1)CC(C)C
• InChI: InChI=1S/C19H26N4O2S/c1-13(2)12-16(24)14-8-10-23(11-9-14)19(25)21-18-20-17(22-26-18)15-6-4-3-5-7-15/h3-7,13-14,16,24H,8-12H2,1-2H3,(H,20,21,22,25)
• InChIKey: QJCAHNCYCJABBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.220225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1559587
• LogD (pH = 7.4): 4.155334
• Log P: 4.1559677
• 摩尔折射率: 115.9319 cm^3
• 极化性: 40.020164 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: 2.98
• LOG S: -4.47
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5