2-[2-(1-{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)ethyl]pyridine

• ChemBase编号: 643242
• 分子式: C22H34N4O2S
• 平均质量: 418.59596
• 单一同位素质量: 418.24024735
• SMILES: c1(n(c(cn1)CN1C(CCc2ncccc2)CCCC1)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C22H34N4O2S/c1-3-5-16-26-21(17-24-22(26)29(27,28)4-2)18-25-15-9-7-11-20(25)13-12-19-10-6-8-14-23-19/h6,8,10,14,17,20H,3-5,7,9,11-13,15-16,18H2,1-2H3
• InChIKey: HWAISZMQBGHFKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)ethyl]pyridine
• IUPAC传统名: 2-[2-(1-{[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}piperidin-2-yl)ethyl]pyridine
• 别名: 2-[2-(1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-2-piperidinyl)ethyl]pyridine

理论计算性质

JChem

• Acid pKa: 19.793205
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4501166
• LogD (pH = 7.4): 3.2898352
• Log P: 3.3213842
• 摩尔折射率: 117.5459 cm^3
• 极化性: 46.412815 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.85
• LOG S: -2.88
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 7