2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 778163
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1cc(n(n1)CC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C23H33N5O/c1-18-7-4-5-9-22(18)26-13-11-25(12-14-26)21-8-6-10-27(16-21)23(29)17-28-20(3)15-19(2)24-28/h4-5,7,9,15,21H,6,8,10-14,16-17H2,1-3H3
• InChIKey: LEHSSQFEOLPHGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 1-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4553434
• LogD (pH = 7.4): 2.1465628
• Log P: 2.5863004
• 摩尔折射率: 129.2229 cm^3
• 极化性: 44.69454 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.43
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4