N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-amine

• ChemBase编号: 551530
• 分子式: C22H34N4
• 平均质量: 354.53216
• 单一同位素质量: 354.27834711
• SMILES: c1(c(n(nc1)C)C)CNC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NCc1cnn(c1C)C)C
• InChI: InChI=1S/C22H34N4/c1-17(2)12-19-7-9-20(10-8-19)15-26-11-5-6-22(16-26)23-13-21-14-24-25(4)18(21)3/h7-10,14,17,22-23H,5-6,11-13,15-16H2,1-4H3
• InChIKey: WTULLOBFZWSYCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-amine
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(4-isobutylbenzyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1132812
• LogD (pH = 7.4): 2.3060212
• Log P: 4.0572762
• 摩尔折射率: 121.9938 cm^3
• 极化性: 42.794407 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: 4.49
• LOG S: -4.06
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6