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

• ChemBase编号: 574910
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: c1(C(=O)N2CCC(N3CC(O)CCC3)CC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCC(CC1)N1CCCC(C1)O)C
• InChI: InChI=1S/C17H27N3O2S/c1-3-15-16(23-12(2)18-15)17(22)19-9-6-13(7-10-19)20-8-4-5-14(21)11-20/h13-14,21H,3-11H2,1-2H3
• InChIKey: GEYPCNVBMNVKFI-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-4-yl]piperidin-3-ol
• IUPAC传统名: 1-[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]piperidin-3-ol
• 别名: 1'-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.420874
• LogD (pH = 7.4): -0.868115
• Log P: 0.81970984
• 摩尔折射率: 92.536 cm^3
• 极化性: 35.446613 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.05
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3