1-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine

• ChemBase编号: 832052
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H33N5O/c1-4-20-18(3)22(25-24-20)23(29)28-11-7-9-19(16-28)26-12-14-27(15-13-26)21-10-6-5-8-17(21)2/h5-6,8,10,19H,4,7,9,11-16H2,1-3H3,(H,24,25)
• InChIKey: DSUUIOOALMSYTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.706134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5521755
• LogD (pH = 7.4): 3.2030547
• Log P: 3.576621
• 摩尔折射率: 119.5744 cm^3
• 极化性: 44.486217 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 2.92
• LOG S: -5.31
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3