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

• ChemBase编号: 748234
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: C(=O)(Nc1nc(ns1)C)N1C(CCCO)CCCC1
• Canonical SMILES: OCCCC1CCCCN1C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C12H20N4O2S/c1-9-13-11(19-15-9)14-12(18)16-7-3-2-5-10(16)6-4-8-17/h10,17H,2-8H2,1H3,(H,13,14,15,18)
• InChIKey: WAKODLRFPQIRSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.228728
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6237831
• LogD (pH = 7.4): 1.6231753
• Log P: 1.6237968
• 摩尔折射率: 76.125 cm^3
• 极化性: 27.913877 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: 0.67
• LOG S: -1.85
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4