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

• ChemBase编号: 705549
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: c1(C(=O)N2CC(CC=C)(CO)CCC2)c(nc(s1)C)CC
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1sc(nc1CC)C
• InChI: InChI=1S/C16H24N2O2S/c1-4-7-16(11-19)8-6-9-18(10-16)15(20)14-13(5-2)17-12(3)21-14/h4,19H,1,5-11H2,2-3H3
• InChIKey: IUJBCOYPKFYQOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9150823
• LogD (pH = 7.4): 1.9151582
• Log P: 1.9151592
• 摩尔折射率: 85.6139 cm^3
• 极化性: 32.55597 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.58
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5