2-(adamantan-1-ylsulfanyl)-1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 566488
• 分子式: C22H33N3OS
• 平均质量: 387.58192
• 单一同位素质量: 387.23443369
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)CSC23CC4CC(C2)CC(C3)C4)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)CSC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H33N3OS/c1-2-24-8-5-23-21(24)19-3-6-25(7-4-19)20(26)15-27-22-12-16-9-17(13-22)11-18(10-16)14-22/h5,8,16-19H,2-4,6-7,9-15H2,1H3
• InChIKey: BWHWLVWCDTVLIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-ylsulfanyl)-1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(adamantan-1-ylsulfanyl)-1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(1-adamantylthio)acetyl]-4-(1-ethyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9829855
• LogD (pH = 7.4): 2.634691
• Log P: 2.6654918
• 摩尔折射率: 111.3409 cm^3
• 极化性: 43.40931 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.93
• LOG S: -5.38
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5