3-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 648637
• 分子式: C17H25N3O3S2
• 平均质量: 383.5287
• 单一同位素质量: 383.13373368
• SMILES: c1(nc(sc1)SC)C(=O)N1CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C17H25N3O3S2/c1-24-17-18-14(12-25-17)16(22)20-6-2-3-13(11-20)4-5-15(21)19-7-9-23-10-8-19/h12-13H,2-11H2,1H3
• InChIKey: AJZUGEXIKREHBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 4-[3-(1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-3-piperidinyl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8344917
• LogD (pH = 7.4): 1.8344921
• Log P: 1.8344921
• 摩尔折射率: 100.1695 cm^3
• 极化性: 38.490017 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.81
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4