2-{[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]oxy}pyrimidine

• ChemBase编号: 773677
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(C(=O)N2CCC(Oc3ncccn3)CC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCC(CC1)Oc1ncccn1)C
• InChI: InChI=1S/C16H20N4O2S/c1-3-13-14(23-11(2)19-13)15(21)20-9-5-12(6-10-20)22-16-17-7-4-8-18-16/h4,7-8,12H,3,5-6,9-10H2,1-2H3
• InChIKey: SVCKJHBSMMVVPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4248408
• LogD (pH = 7.4): 1.424927
• Log P: 1.4249281
• 摩尔折射率: 88.1759 cm^3
• 极化性: 33.3452 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.31
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4