4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 840854
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: c1(cn(nc1)C)C1=CCN(CCC2N(C)CCCC2)CC1
• Canonical SMILES: CN1CCCCC1CCN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C17H28N4/c1-19-9-4-3-5-17(19)8-12-21-10-6-15(7-11-21)16-13-18-20(2)14-16/h6,13-14,17H,3-5,7-12H2,1-2H3
• InChIKey: VAORXRQCTUAERR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-[2-(1-methylpiperidin-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridine
• 别名: 1-[2-(1-methylpiperidin-2-yl)ethyl]-4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3767483
• LogD (pH = 7.4): -0.8337211
• Log P: 1.7670175
• 摩尔折射率: 101.0698 cm^3
• 极化性: 34.28339 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.01
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4