1-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine

• ChemBase编号: 720380
• 分子式: C24H37N5
• 平均质量: 395.58408
• 单一同位素质量: 395.30489621
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C24H37N5/c1-4-11-29-21(3)22(17-25-29)18-26-12-7-9-23(19-26)27-13-15-28(16-14-27)24-10-6-5-8-20(24)2/h5-6,8,10,17,23H,4,7,9,11-16,18-19H2,1-3H3
• InChIKey: MLSSBZGGQDKQLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-{1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• 别名: 1-(2-methylphenyl)-4-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9576719
• LogD (pH = 7.4): 2.727598
• Log P: 4.1572647
• 摩尔折射率: 134.7465 cm^3
• 极化性: 46.87714 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.24
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4