2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-[2-(propan-2-ylsulfanyl)ethyl]piperidine

• ChemBase编号: 853958
• 分子式: C16H29N3S
• 平均质量: 295.48656
• 单一同位素质量: 295.20821894
• SMILES: c1(n(ccn1)C)CCC1N(CCSC(C)C)CCCC1
• Canonical SMILES: CC(SCCN1CCCCC1CCc1nccn1C)C
• InChI: InChI=1S/C16H29N3S/c1-14(2)20-13-12-19-10-5-4-6-15(19)7-8-16-17-9-11-18(16)3/h9,11,14-15H,4-8,10,12-13H2,1-3H3
• InChIKey: JYTVOINLBYPEED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-[2-(propan-2-ylsulfanyl)ethyl]piperidine
• IUPAC传统名: 1-[2-(isopropylsulfanyl)ethyl]-2-[2-(1-methylimidazol-2-yl)ethyl]piperidine
• 别名: 1-[2-(isopropylthio)ethyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.3086421
• LogD (pH = 7.4): 0.6594919
• Log P: 2.8870184
• 摩尔折射率: 89.4375 cm^3
• 极化性: 34.795784 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.97
• LOG S: -2.88
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7