1-[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase编号: 705950
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: c1(C(=O)N2CC(C(=O)CCc3ccccc3)CCC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC(C1)C(=O)CCc1ccccc1)C
• InChI: InChI=1S/C21H26N2O2S/c1-3-18-20(26-15(2)22-18)21(25)23-13-7-10-17(14-23)19(24)12-11-16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-14H2,1-2H3
• InChIKey: DCKHGUUCYRXDJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.65721
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8549163
• LogD (pH = 7.4): 3.8549924
• Log P: 3.8549933
• 摩尔折射率: 104.6833 cm^3
• 极化性: 39.985985 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.87
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 6