ethyl 2-{2-[(1-methylpiperidin-2-yl)formamido]ethyl}-1,3-thiazole-4-carboxylate

• ChemBase编号: 612569
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: c1(nc(sc1)CCNC(=O)C1N(C)CCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC(=O)C1CCCCN1C
• InChI: InChI=1S/C15H23N3O3S/c1-3-21-15(20)11-10-22-13(17-11)7-8-16-14(19)12-6-4-5-9-18(12)2/h10,12H,3-9H2,1-2H3,(H,16,19)
• InChIKey: LKEASOICAVEHHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{2-[(1-methylpiperidin-2-yl)formamido]ethyl}-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-{2-[(1-methylpiperidin-2-yl)formamido]ethyl}-1,3-thiazole-4-carboxylate
• 别名: ethyl 2-(2-{[(1-methyl-2-piperidinyl)carbonyl]amino}ethyl)-1,3-thiazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.707845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80650425
• LogD (pH = 7.4): 0.90232956
• Log P: 1.386789
• 摩尔折射率: 84.9282 cm^3
• 极化性: 33.02637 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.73
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5