4-{1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}pyridine

• ChemBase编号: 622645
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: c1(cn(nc1C)c1ccccc1)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: Cc1nn(cc1CN1CCC(CC1)c1ccncc1)c1ccccc1
• InChI: InChI=1S/C21H24N4/c1-17-20(16-25(23-17)21-5-3-2-4-6-21)15-24-13-9-19(10-14-24)18-7-11-22-12-8-18/h2-8,11-12,16,19H,9-10,13-15H2,1H3
• InChIKey: RFTJHKLCMCLYOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}pyridine
• IUPAC传统名: 4-{1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl}pyridine
• 别名: 4-{1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1423925
• LogD (pH = 7.4): 1.9991072
• Log P: 3.185348
• 摩尔折射率: 102.1826 cm^3
• 极化性: 39.680046 Å^3
• 极化表面积: 33.95 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: 2.7
• LOG S: -1.62
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4