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

• ChemBase编号: 766499
• 分子式: C21H32N4
• 平均质量: 340.50558
• 单一同位素质量: 340.26269704
• SMILES: n1n(cc(c1)CNC1CN(Cc2ccc(CC(C)C)cc2)CCC1)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NCc1cnn(c1)C)C
• InChI: InChI=1S/C21H32N4/c1-17(2)11-18-6-8-19(9-7-18)15-25-10-4-5-21(16-25)22-12-20-13-23-24(3)14-20/h6-9,13-14,17,21-22H,4-5,10-12,15-16H2,1-3H3
• InChIKey: VRUGYCOJJYOQFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.048594516
• LogD (pH = 7.4): 2.156555
• Log P: 3.8577147
• 摩尔折射率: 116.8441 cm^3
• 极化性: 41.029785 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: 4.27
• LOG S: -3.57
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6