2-ethyl-1-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidine

• ChemBase编号: 821227
• 分子式: C16H29N3O2S
• 平均质量: 327.48536
• 单一同位素质量: 327.19804818
• SMILES: c1(n(c(cn1)CN1C(CC)CCCC1)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CCC1CCCCN1Cc1cnc(n1CC(C)C)S(=O)(=O)C
• InChI: InChI=1S/C16H29N3O2S/c1-5-14-8-6-7-9-18(14)12-15-10-17-16(22(4,20)21)19(15)11-13(2)3/h10,13-14H,5-9,11-12H2,1-4H3
• InChIKey: NGCFBVRWBZXTBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidine
• IUPAC传统名: 2-ethyl-1-{[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}piperidine
• 别名: 2-ethyl-1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}piperidine

理论计算性质

JChem

• Acid pKa: 19.311186
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8085232
• LogD (pH = 7.4): 2.4773662
• Log P: 2.498175
• 摩尔折射率: 90.6356 cm^3
• 极化性: 35.95518 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -1.02
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3