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

• ChemBase编号: 316563
• 分子式: C19H32N4
• 平均质量: 316.48418
• 单一同位素质量: 316.26269704
• SMILES: c1(cn(nc1)CCCC)C1=CCN(CC1)CCN1CCCCC1
• Canonical SMILES: CCCCn1ncc(c1)C1=CCN(CC1)CCN1CCCCC1
• InChI: InChI=1S/C19H32N4/c1-2-3-11-23-17-19(16-20-23)18-7-12-22(13-8-18)15-14-21-9-5-4-6-10-21/h7,16-17H,2-6,8-15H2,1H3
• InChIKey: PTEVHCGHKBNYQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-butyl-1H-pyrazol-4-yl)-1-[2-(piperidin-1-yl)ethyl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-(1-butylpyrazol-4-yl)-1-[2-(piperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine
• 别名: 4-(1-butyl-1H-pyrazol-4-yl)-1-(2-piperidin-1-ylethyl)-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): -0.5522834
• LogD (pH = 7.4): 0.8271388
• Log P: 2.9711897
• 摩尔折射率: 110.4078 cm^3
• 极化性: 37.974163 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.98
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7