1-{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}-4-[(4-fluorophenyl)methyl]piperidine

• ChemBase编号: 313805
• 分子式: C22H32FN3O2S
• 平均质量: 421.5717832
• 单一同位素质量: 421.2199265
• SMILES: c1(n(c(cn1)CN1CCC(Cc2ccc(F)cc2)CC1)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H32FN3O2S/c1-3-5-12-26-21(16-24-22(26)29(27,28)4-2)17-25-13-10-19(11-14-25)15-18-6-8-20(23)9-7-18/h6-9,16,19H,3-5,10-15,17H2,1-2H3
• InChIKey: PRQLWISBKYZSME-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-[(4-fluorophenyl)methyl]piperidine
• IUPAC传统名: 1-{[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}-4-[(4-fluorophenyl)methyl]piperidine
• 别名: 1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-4-(4-fluorobenzyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.793205
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.613285
• LogD (pH = 7.4): 4.142364
• Log P: 4.155764
• 摩尔折射率: 115.9488 cm^3
• 极化性: 45.131706 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 4.96
• LOG S: -3.69
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6