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

• ChemBase编号: 828303
• 分子式: C11H18N4O2S
• 平均质量: 270.35122
• 单一同位素质量: 270.11504684
• SMILES: C(=O)(Nc1nc(ns1)C)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C11H18N4O2S/c1-8-12-10(18-14-8)13-11(17)15-6-3-2-4-9(15)5-7-16/h9,16H,2-7H2,1H3,(H,12,13,14,17)
• InChIKey: ZLQAVVGPLPKQDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.228588
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1482394
• LogD (pH = 7.4): 1.1476314
• Log P: 1.1482531
• 摩尔折射率: 71.4804 cm^3
• 极化性: 26.089636 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: 0.8
• LOG S: -1.86
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3