2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 694415
• 分子式: C17H27N3O2S2
• 平均质量: 369.54518
• 单一同位素质量: 369.15446912
• SMILES: C(=O)(N1C(CN2CCOCC2)CCCC1)Cc1nc(sc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C17H27N3O2S2/c1-2-23-17-18-14(13-24-17)11-16(21)20-6-4-3-5-15(20)12-19-7-9-22-10-8-19/h13,15H,2-12H2,1H3
• InChIKey: XOFQFVHIDFGZHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
• 别名: 4-[(1-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}piperidin-2-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2902523
• LogD (pH = 7.4): 2.48211
• Log P: 2.5718212
• 摩尔折射率: 99.7534 cm^3
• 极化性: 38.950386 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -5.1
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6