1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 550054
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: c1(n(cnc1)C1CCCCC1)CN1C(CCn2nccc2)CCCC1
• Canonical SMILES: C1CCC(CC1)n1cncc1CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C20H31N5/c1-2-8-19(9-3-1)25-17-21-15-20(25)16-23-12-5-4-7-18(23)10-14-24-13-6-11-22-24/h6,11,13,15,17-19H,1-5,7-10,12,14,16H2
• InChIKey: JEBVBLWPFRDZSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(3-cyclohexylimidazol-4-yl)methyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14725237
• LogD (pH = 7.4): 1.8025718
• Log P: 2.9387941
• 摩尔折射率: 113.0139 cm^3
• 极化性: 39.23474 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.89
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6