1-{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 561570
• 分子式: C21H33N5O2S
• 平均质量: 419.58402
• 单一同位素质量: 419.23549632
• SMILES: c1(n(c(cn1)CN1CCN(Cc2ncccc2C)CC1)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H33N5O2S/c1-4-6-10-26-19(15-23-21(26)29(27,28)5-2)16-24-11-13-25(14-12-24)17-20-18(3)8-7-9-22-20/h7-9,15H,4-6,10-14,16-17H2,1-3H3
• InChIKey: QFNKUTAQTXNKKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-{[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 19.793205
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9552298
• LogD (pH = 7.4): 2.2409708
• Log P: 2.246118
• 摩尔折射率: 117.3706 cm^3
• 极化性: 46.096878 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.84
• LOG S: -1.01
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6