N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-1-phenylpiperidin-4-amine

• ChemBase编号: 484210
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC1CCN(CC1)c1ccccc1)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H28N4/c1-18(23-17-24-27(19(23)2)22-11-7-4-8-12-22)25-20-13-15-26(16-14-20)21-9-5-3-6-10-21/h3-12,17-18,20,25H,13-16H2,1-2H3
• InChIKey: JLXBGSDNEMTCEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-1-phenylpiperidin-4-amine
• IUPAC传统名: N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-1-phenylpiperidin-4-amine
• 别名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-1-phenyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0063945
• LogD (pH = 7.4): 2.2878644
• Log P: 4.151476
• 摩尔折射率: 113.1858 cm^3
• 极化性: 43.662663 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.27
• LOG S: -5.58
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5