N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 506160
• 分子式: C13H21N3O2S
• 平均质量: 283.38974
• 单一同位素质量: 283.13544793
• SMILES: c1(nc(sc1)C)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1csc(n1)C
• InChI: InChI=1S/C13H21N3O2S/c1-10-15-12(9-19-10)13(18)14-5-7-16-6-3-2-4-11(16)8-17/h9,11,17H,2-8H2,1H3,(H,14,18)
• InChIKey: GMODJLUSAVOYPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.506974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8308175
• LogD (pH = 7.4): -0.098209575
• Log P: 0.45394573
• 摩尔折射率: 75.4338 cm^3
• 极化性: 28.907925 Å^3
• 极化表面积: 65.46 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: 0.3
• LOG S: -2.83
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5