3-phenyl-1-[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 851191
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: c1(nc(sc1)CCC)C(=O)N1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C21H26N2O2S/c1-2-7-20-22-18(15-26-20)21(25)23-13-6-10-17(14-23)19(24)12-11-16-8-4-3-5-9-16/h3-5,8-9,15,17H,2,6-7,10-14H2,1H3
• InChIKey: QDRHQXPFISJOPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 3-phenyl-1-[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propan-1-one
• 别名: 3-phenyl-1-{1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinyl}-1-propanone

理论计算性质

JChem

• Acid pKa: 19.644428
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4216003
• LogD (pH = 7.4): 4.4216027
• Log P: 4.4216027
• 摩尔折射率: 104.5367 cm^3
• 极化性: 40.064796 Å^3
• 极化表面积: 50.27 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: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.92
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 7