4-{1-[2-(cyclohex-1-en-1-yl)ethyl]-1H-imidazol-2-yl}-1-methylpiperidine

• ChemBase编号: 760222
• 分子式: C17H27N3
• 平均质量: 273.41638
• 单一同位素质量: 273.22049788
• SMILES: c1(n(ccn1)CCC1=CCCCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)c1nccn1CCC1=CCCCC1
• InChI: InChI=1S/C17H27N3/c1-19-11-8-16(9-12-19)17-18-10-14-20(17)13-7-15-5-3-2-4-6-15/h5,10,14,16H,2-4,6-9,11-13H2,1H3
• InChIKey: XEQQTLJYICIGOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(cyclohex-1-en-1-yl)ethyl]-1H-imidazol-2-yl}-1-methylpiperidine
• IUPAC传统名: 4-{1-[2-(cyclohex-1-en-1-yl)ethyl]imidazol-2-yl}-1-methylpiperidine
• 别名: 4-[1-(2-cyclohex-1-en-1-ylethyl)-1H-imidazol-2-yl]-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.82687867
• LogD (pH = 7.4): 1.4060305
• Log P: 2.763461
• 摩尔折射率: 85.3495 cm^3
• 极化性: 32.61147 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.08
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4