1-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}-4-(2-methoxyphenyl)piperazine

• ChemBase编号: 413775
• 分子式: C21H31N5O3S
• 平均质量: 433.56754
• 单一同位素质量: 433.21476088
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)S(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C21H31N5O3S/c1-16-21(17(2)23-22-16)30(27,28)26-10-6-7-18(15-26)24-11-13-25(14-12-24)19-8-4-5-9-20(19)29-3/h4-5,8-9,18H,6-7,10-15H2,1-3H3,(H,22,23)
• InChIKey: FUAFICGDKTVZQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}-4-(2-methoxyphenyl)piperazine
• IUPAC传统名: 1-[1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine
• 别名: 1-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinyl}-4-(2-methoxyphenyl)piperazine

理论计算性质

JChem

• Acid pKa: 10.98522
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.544973
• LogD (pH = 7.4): 1.6530899
• Log P: 1.7265217
• 摩尔折射率: 119.68 cm^3
• 极化性: 45.86346 Å^3
• 极化表面积: 81.77 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: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.1
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 3