N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-phenylpiperidin-4-amine

• ChemBase编号: 579330
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CNC1CCN(CC1)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CNC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H28N4/c1-17-8-9-19(14-18(17)2)23-20(16-25-26-23)15-24-21-10-12-27(13-11-21)22-6-4-3-5-7-22/h3-9,14,16,21,24H,10-13,15H2,1-2H3,(H,25,26)
• InChIKey: GIVPXUABOBRDJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-phenylpiperidin-4-amine
• IUPAC传统名: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-phenylpiperidin-4-amine
• 别名: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-phenyl-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 14.510382
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.612097
• LogD (pH = 7.4): 2.634487
• Log P: 4.8136234
• 摩尔折射率: 113.7896 cm^3
• 极化性: 44.291588 Å^3
• 极化表面积: 43.95 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: 2
• 质子供体: 2
• Log P: 4.53
• LOG S: -5.09
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5