[3-(2-methoxyethyl)-1-(5-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 751603
• 分子式: C14H22N2O3S
• 平均质量: 298.40108
• 单一同位素质量: 298.13511357
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CCOC)ncsc1C
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1ncsc1C
• InChI: InChI=1S/C14H22N2O3S/c1-11-12(15-10-20-11)13(18)16-6-3-4-14(8-16,9-17)5-7-19-2/h10,17H,3-9H2,1-2H3
• InChIKey: DUSLWCUKDMCWQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methoxyethyl)-1-(5-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-methoxyethyl)-1-(5-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methanol
• 别名: {3-(2-methoxyethyl)-1-[(5-methyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.066474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.925325
• LogD (pH = 7.4): 0.9253273
• Log P: 0.92532736
• 摩尔折射率: 78.8898 cm^3
• 极化性: 29.94198 Å^3
• 极化表面积: 62.66 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: 1
• Log P: -0.11
• LOG S: -2.59
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5