N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-1-(2-phenylethyl)piperidin-4-amine

• ChemBase编号: 528675
• 分子式: C25H32N4
• 平均质量: 388.54838
• 单一同位素质量: 388.26269704
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC1CCN(CC1)CCc1ccccc1)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H32N4/c1-20(25-19-26-29(21(25)2)24-11-7-4-8-12-24)27-23-14-17-28(18-15-23)16-13-22-9-5-3-6-10-22/h3-12,19-20,23,27H,13-18H2,1-2H3
• InChIKey: UVGVVSUHKUUZQE-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-(2-phenylethyl)piperidin-4-amine
• IUPAC传统名: N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-1-(2-phenylethyl)piperidin-4-amine
• 别名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-1-(2-phenylethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.73928285
• LogD (pH = 7.4): 1.7399501
• Log P: 4.27349
• 摩尔折射率: 122.0549 cm^3
• 极化性: 47.679592 Å^3
• 极化表面积: 33.09 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: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.86
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 7