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

• ChemBase编号: 679218
• 分子式: C14H18N4O2S2
• 平均质量: 338.44832
• 单一同位素质量: 338.08711784
• SMILES: n1c(NC(=O)N2CCC(C(c3sccc3)O)CC2)snc1C
• Canonical SMILES: O=C(N1CCC(CC1)C(c1cccs1)O)Nc1snc(n1)C
• InChI: InChI=1S/C14H18N4O2S2/c1-9-15-13(22-17-9)16-14(20)18-6-4-10(5-7-18)12(19)11-3-2-8-21-11/h2-3,8,10,12,19H,4-7H2,1H3,(H,15,16,17,20)
• InChIKey: BHYVVMBRDHBRIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.235309
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3783898
• LogD (pH = 7.4): 2.3777914
• Log P: 2.3784034
• 摩尔折射率: 88.2255 cm^3
• 极化性: 32.50305 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.44
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3