N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N,2,2,6,6-pentamethylpiperidin-4-amine

• ChemBase编号: 457553
• 分子式: C22H34N4
• 平均质量: 354.53216
• 单一同位素质量: 354.27834711
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(C1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: CN(C1CC(C)(C)NC(C1)(C)C)Cc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C22H34N4/c1-15-8-9-17(10-16(15)2)20-18(13-23-24-20)14-26(7)19-11-21(3,4)25-22(5,6)12-19/h8-10,13,19,25H,11-12,14H2,1-7H3,(H,23,24)
• InChIKey: FBCFVJDUOGXGFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N,2,2,6,6-pentamethylpiperidin-4-amine
• IUPAC传统名: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N,2,2,6,6-pentamethylpiperidin-4-amine
• 别名: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N,2,2,6,6-pentamethyl-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 14.508321
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4148778
• LogD (pH = 7.4): 0.64291835
• Log P: 4.316807
• 摩尔折射率: 111.4051 cm^3
• 极化性: 44.290733 Å^3
• 极化表面积: 43.95 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: 2
• Log P: 4.51
• LOG S: -3.49
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 4